3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H14ClN3S2 — CID 706617

IUPAC3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H14ClN3S2/c17-14-9-5-4-6-12(14)10-22-11-15-18-19-16(21)20(15)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,19,21)
InChIKeyHVANVFGWLJJBBD-UHFFFAOYSA-N
MW347.90 g/mol
LogP5.02
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 706617) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID706617
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H14ClN3S2/c17-14-9-5-4-6-12(14)10-22-11-15-18-19-16(21)20(15)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,19,21)
InChIKeyHVANVFGWLJJBBD-UHFFFAOYSA-N
XLogP5.02
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.90
LogP ≤ 55.02
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 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 706617) is 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HVANVFGWLJJBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c17-14-9-5-4-6-12(14)10-22-11-15-18-19-16(21)20(15)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,19,21).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 347.90 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 706617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).