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

C14H12ClN5S — CID 5350804

IUPAC3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C14H12ClN5S/c1-19-8-2-3-12(19)9-16-20-13(17-18-14(20)21)10-4-6-11(15)7-5-10/h2-9H,1H3,(H,18,21)/b16-9+
InChIKeyZQAVVLNUBFZDDB-CXUHLZMHSA-N
MW317.81 g/mol
LogP3.48
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5350804) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5350804
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C14H12ClN5S/c1-19-8-2-3-12(19)9-16-20-13(17-18-14(20)21)10-4-6-11(15)7-5-10/h2-9H,1H3,(H,18,21)/b16-9+
InChIKeyZQAVVLNUBFZDDB-CXUHLZMHSA-N
XLogP3.48
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-methylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 748081
5-(4-chlorophenyl)-4-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 2725868
4-((2,6-Dichlorobenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6879525
4-((2-ME-3-PH-2-Propenylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 9615546
4-[(E)-(3-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6860238
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6880104
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
4-(benzalamino)-3-(2-pyridyl)-1H-1,2,4-triazole-5-thione
CID 6858358
4-({[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9583945
4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6858775
4-(3-chloro-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 748087

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5350804) is 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cn1cccc1/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZQAVVLNUBFZDDB-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12ClN5S/c1-19-8-2-3-12(19)9-16-20-13(17-18-14(20)21)10-4-6-11(15)7-5-10/h2-9H,1H3,(H,18,21)/b16-9+.
What are the key properties of 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 317.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5350804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).