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

C12H15ClN4O2S2 — CID 146020286

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine
SMILESCC(C)S(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C12H15ClN4O2S2/c1-8(2)21(18,19)17-11(14)15-12(16-17)20-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
InChIKeyKBDQNVYHNDZSOQ-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.39
Rot. Bonds5

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

5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020286) has the molecular formula C12H15ClN4O2S2 and a molecular weight of 346.87 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine
PubChem CID146020286
Molecular FormulaC12H15ClN4O2S2
Molecular Weight346.87 g/mol
Exact Mass346.03
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine
SMILESCC(C)S(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C12H15ClN4O2S2/c1-8(2)21(18,19)17-11(14)15-12(16-17)20-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
InChIKeyKBDQNVYHNDZSOQ-UHFFFAOYSA-N
XLogP2.39
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.39
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-propan-2-ylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine (CID 146020286) is 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine is CC(C)S(=O)(=O)n1nc(SCc2ccc(Cl)cc2)nc1N.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is KBDQNVYHNDZSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S2/c1-8(2)21(18,19)17-11(14)15-12(16-17)20-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 346.87 g/mol, XLogP of 2.39, 5 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-propan-2-ylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).