4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C13H10ClN3S2 — CID 29073874

IUPAC4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1Cc1ccccc1Cl
InChIInChI=1S/C13H10ClN3S2/c14-10-5-2-1-4-9(10)8-17-12(15-16-13(17)18)11-6-3-7-19-11/h1-7H,8H2,(H,16,18)
InChIKeySNJBTKONMFAFEA-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.37
Rot. Bonds3

About 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29073874) has the molecular formula C13H10ClN3S2 and a molecular weight of 307.83 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29073874
Molecular FormulaC13H10ClN3S2
Molecular Weight307.83 g/mol
Exact Mass307.00
IUPAC Name4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1Cc1ccccc1Cl
InChIInChI=1S/C13H10ClN3S2/c14-10-5-2-1-4-9(10)8-17-12(15-16-13(17)18)11-6-3-7-19-11/h1-7H,8H2,(H,16,18)
InChIKeySNJBTKONMFAFEA-UHFFFAOYSA-N
XLogP4.37
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 29073874) is 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SNJBTKONMFAFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S2/c14-10-5-2-1-4-9(10)8-17-12(15-16-13(17)18)11-6-3-7-19-11/h1-7H,8H2,(H,16,18).
What are the key properties of 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 307.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).