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

C17H17ClN4O2S2 — CID 146020295

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCCc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C17H17ClN4O2S2/c1-2-12-5-9-15(10-6-12)26(23,24)22-16(19)20-17(21-22)25-11-13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyJBERKYLERHJQTR-UHFFFAOYSA-N
MW408.94 g/mol
LogP3.61
Rot. Bonds6

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

5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020295) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020295
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCCc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C17H17ClN4O2S2/c1-2-12-5-9-15(10-6-12)26(23,24)22-16(19)20-17(21-22)25-11-13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyJBERKYLERHJQTR-UHFFFAOYSA-N
XLogP3.61
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020295) is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine is CCc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is JBERKYLERHJQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c1-2-12-5-9-15(10-6-12)26(23,24)22-16(19)20-17(21-22)25-11-13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3,(H2,19,20,21).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 408.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-ethylphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).