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Common name


tricyclazole

Formula


C9H7N3S

CAS


41814-78-2

IUPAC name


5-methyl-1,2,4-triazolo[3,4-b]benzothiazole

SMILES


Cc1cccc2c1n1cnnc1s2

INCHI


InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

Physicochemical Properties

Molecular weight:

189.036

Molar refractivity:

19.494

Num. bonds:

15

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

69.04

Lipophilicity

ALogP:

0.825

MLogP:

2.01

XLogP:

2.569

Water Solubility

CLogS:

-2.442

Geometric

PPSA-1:

337.251

PNSA-1:

261.686

RPCS:

1.747

RNCS:

1.92

THSA:

576.965

TPSA:

21.972

RHSA:

0.963

RPSA:

0.037

Electrostatic

RPCG:

0.244

RNCG:

0.296

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

12

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

61.33
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.516

QEF:

0.415

Gau:

6.34213