4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C9H8ClN3S — CID 951873

IUPAC4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)
InChIKeyOWLOUYHMVYBXQJ-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.89
Rot. Bonds1

About 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 951873) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID951873
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)
InChIKeyOWLOUYHMVYBXQJ-UHFFFAOYSA-N
XLogP2.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
4,5-Bis(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 789064
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
N-(4-chlorophenyl)-2-cycloheptylidenehydrazinecarbothioamide
CID 948716
4-(4-chlorophenyl)-5-(2,2-dimethoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 1487897
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
4-(4-chlorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-ol
CID 2743298
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-phenyl-5-tridecyl-4H-1,2,4-triazole-3-thiol
CID 9863666
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 40636957

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 951873) is 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OWLOUYHMVYBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14).
What are the key properties of 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 225.70 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).