4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H17ClN4S — CID 6859330

IUPAC4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C15H17ClN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyQGMZQDSFJWFOAK-LICLKQGHSA-N
MW320.85 g/mol
LogP4.52
Rot. Bonds3

About 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 6859330) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID6859330
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C15H17ClN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyQGMZQDSFJWFOAK-LICLKQGHSA-N
XLogP4.52
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(2-Chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9566117
3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858336
5-Cyclohexyl-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859104
4-{[(E)-(4-chlorophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6859106
4-[(E)-benzylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859165
4-[(3-Chloro-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6871466
5-cyclohexyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6886506
5-cyclohexyl-4-[(3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6886596
1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765140
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclohexyl-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858366
3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858875

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 6859330) is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl.
What is the InChIKey of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QGMZQDSFJWFOAK-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17ClN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 320.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).