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

C10H11ClN4O2S2 — CID 146020296

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C10H11ClN4O2S2/c1-19(16,17)15-9(12)13-10(14-15)18-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14)
InChIKeyJTEWRYVYNQWTFU-UHFFFAOYSA-N
MW318.81 g/mol
LogP1.61
Rot. Bonds4

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

5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020296) has the molecular formula C10H11ClN4O2S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine
PubChem CID146020296
Molecular FormulaC10H11ClN4O2S2
Molecular Weight318.81 g/mol
Exact Mass318.00
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C10H11ClN4O2S2/c1-19(16,17)15-9(12)13-10(14-15)18-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14)
InChIKeyJTEWRYVYNQWTFU-UHFFFAOYSA-N
XLogP1.61
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 51.61
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-methylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine (CID 146020296) is 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine is CS(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is JTEWRYVYNQWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S2/c1-19(16,17)15-9(12)13-10(14-15)18-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-methylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 318.81 g/mol, XLogP of 1.61, 4 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-methylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).