3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H18ClFN6S — CID 9411946

IUPAC3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\n1c(C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C17H18ClFN6S/c1-10-13(9-20-25-15(17(2,3)4)21-22-16(25)26)14(18)24(23-10)12-7-5-11(19)6-8-12/h5-9H,1-4H3,(H,22,26)/b20-9-
InChIKeyIWMWGTWOOOWGKE-UKWGHVSLSA-N
MW392.89 g/mol
LogP4.41
Rot. Bonds3

About 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9411946) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9411946
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\n1c(C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C17H18ClFN6S/c1-10-13(9-20-25-15(17(2,3)4)21-22-16(25)26)14(18)24(23-10)12-7-5-11(19)6-8-12/h5-9H,1-4H3,(H,22,26)/b20-9-
InChIKeyIWMWGTWOOOWGKE-UKWGHVSLSA-N
XLogP4.41
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239317
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]imidazolidine-2,4-dione
CID 45115386
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521463
4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9296232
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
CID 9058452
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357876
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182367
3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733387
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9411946) is 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\n1c(C(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IWMWGTWOOOWGKE-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-10-13(9-20-25-15(17(2,3)4)21-22-16(25)26)14(18)24(23-10)12-7-5-11(19)6-8-12/h5-9H,1-4H3,(H,22,26)/b20-9-.
What are the key properties of 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9411946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).