4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione

C15H12ClN3S2 — CID 142581044

IUPAC4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Sc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C15H12ClN3S2/c1-10-8-13(6-7-14(10)16)21-12-4-2-11(3-5-12)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyZNTVXAYUYQYCGC-UHFFFAOYSA-N
MW333.87 g/mol
LogP5.04
Rot. Bonds3

About 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione

4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 142581044) has the molecular formula C15H12ClN3S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID142581044
Molecular FormulaC15H12ClN3S2
Molecular Weight333.87 g/mol
Exact Mass333.02
IUPAC Name4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Sc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C15H12ClN3S2/c1-10-8-13(6-7-14(10)16)21-12-4-2-11(3-5-12)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyZNTVXAYUYQYCGC-UHFFFAOYSA-N
XLogP5.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.87
LogP ≤ 55.04
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-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione (CID 142581044) is 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(Sc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZNTVXAYUYQYCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S2/c1-10-8-13(6-7-14(10)16)21-12-4-2-11(3-5-12)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20).
What are the key properties of 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 333.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 142581044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).