3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole

C9H8ClN3S2 — CID 66561921

IUPAC3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C9H8ClN3S2/c1-6-11-9(13-12-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,13)
InChIKeyZIWJLGYMMGZNMF-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.57
Rot. Bonds3

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

3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 66561921) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID66561921
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C9H8ClN3S2/c1-6-11-9(13-12-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,13)
InChIKeyZIWJLGYMMGZNMF-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole
CID 66561833
3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
CID 66561923
4-chloro-2-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 81586077
3-[(4-chlorophenyl)sulfonylmethyl]-5-methyl-1H-1,2,4-triazole
CID 23228255
N-(4-chlorophenyl)sulfanyl-5-methyl-1H-1,2,4-triazol-3-amine
CID 141544411
5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole
CID 153356859
2-(3-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,4-triazol-5-yl)acetonitrile
CID 3845288
3-{[(4-chlorophenyl)thio]methyl}-1H-1,2,4-triazol-5-amine
CID 45588713
3-[3-(2-chlorophenyl)sulfanylpropylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 56456706
[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66142846
3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
CID 66144212
3-chloro-5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
CID 66145637

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole (CID 66561921) is 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SSc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZIWJLGYMMGZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c1-6-11-9(13-12-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 257.77 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 66561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).