5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C9H8ClN3S2 — CID 40573027

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CSc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeyGCTDTUBRSFFYCN-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.41
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 40573027) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID40573027
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CSc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeyGCTDTUBRSFFYCN-UHFFFAOYSA-N
XLogP3.41
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 40573027) is 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(CSc2ccc(Cl)cc2)[nH][nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is GCTDTUBRSFFYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14).
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 257.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 40573027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).