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

C17H16ClFN6S — CID 9357876

IUPAC4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N\n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C17H16ClFN6S/c1-10-14(8-20-25-16(12-4-5-12)21-22-17(25)26)15(18)24(23-10)9-11-2-6-13(19)7-3-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,22,26)/b20-8-
InChIKeyRSNKQFJOWXNBFX-ZBKNUEDVSA-N
MW390.88 g/mol
LogP4.05
Rot. Bonds5

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

4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 9357876) has the molecular formula C17H16ClFN6S and a molecular weight of 390.88 g/mol. Its IUPAC name is 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID9357876
Molecular FormulaC17H16ClFN6S
Molecular Weight390.88 g/mol
Exact Mass390.08
IUPAC Name4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N\n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C17H16ClFN6S/c1-10-14(8-20-25-16(12-4-5-12)21-22-17(25)26)15(18)24(23-10)9-11-2-6-13(19)7-3-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,22,26)/b20-8-
InChIKeyRSNKQFJOWXNBFX-ZBKNUEDVSA-N
XLogP4.05
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.05
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)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182367
4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114811
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 2692319
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
4-[(Z)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239784
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114358
5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 8833290
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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 9357876) is 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N\n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RSNKQFJOWXNBFX-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H16ClFN6S/c1-10-14(8-20-25-16(12-4-5-12)21-22-17(25)26)15(18)24(23-10)9-11-2-6-13(19)7-3-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,22,26)/b20-8-.
What are the key properties of 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 390.88 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9357876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).