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

C16H14ClN3O2S2 — CID 159236108

IUPAC4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(CS(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN3O2S2/c1-11-8-12(2-7-15(11)17)9-24(21,22)14-5-3-13(4-6-14)20-10-18-19-16(20)23/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyKTMKPYNJVATEMS-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.87
Rot. Bonds4

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

4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 159236108) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID159236108
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Name4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(CS(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN3O2S2/c1-11-8-12(2-7-15(11)17)9-24(21,22)14-5-3-13(4-6-14)20-10-18-19-16(20)23/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyKTMKPYNJVATEMS-UHFFFAOYSA-N
XLogP3.87
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 159236108) is 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(CS(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KTMKPYNJVATEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c1-11-8-12(2-7-15(11)17)9-24(21,22)14-5-3-13(4-6-14)20-10-18-19-16(20)23/h2-8,10H,9H2,1H3,(H,19,23).
What are the key properties of 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 379.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 159236108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).