5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine

C16H15ClN4O3S2 — CID 146020320

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCOc1cccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)c1
InChIInChI=1S/C16H15ClN4O3S2/c1-24-13-3-2-4-14(9-13)26(22,23)21-15(18)19-16(20-21)25-10-11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyROLIFTOUHQVSAU-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.05
Rot. Bonds6

About 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine

5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020320) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020320
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCOc1cccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)c1
InChIInChI=1S/C16H15ClN4O3S2/c1-24-13-3-2-4-14(9-13)26(22,23)21-15(18)19-16(20-21)25-10-11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyROLIFTOUHQVSAU-UHFFFAOYSA-N
XLogP3.05
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020320) is 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine is COc1cccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)c1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is ROLIFTOUHQVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c1-24-13-3-2-4-14(9-13)26(22,23)21-15(18)19-16(20-21)25-10-11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H2,18,19,20).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 410.91 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).