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

C21H17ClN4O2S2 — CID 146020311

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H17ClN4O2S2/c22-18-11-9-15(10-12-18)14-29-21-24-20(23)26(25-21)30(27,28)19-8-4-7-17(13-19)16-5-2-1-3-6-16/h1-13H,14H2,(H2,23,24,25)
InChIKeyZFVLRNGUIKXRJX-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.71
Rot. Bonds6

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

5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020311) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020311
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H17ClN4O2S2/c22-18-11-9-15(10-12-18)14-29-21-24-20(23)26(25-21)30(27,28)19-8-4-7-17(13-19)16-5-2-1-3-6-16/h1-13H,14H2,(H2,23,24,25)
InChIKeyZFVLRNGUIKXRJX-UHFFFAOYSA-N
XLogP4.71
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.71
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-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020311) is 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine is Nc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is ZFVLRNGUIKXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c22-18-11-9-15(10-12-18)14-29-21-24-20(23)26(25-21)30(27,28)19-8-4-7-17(13-19)16-5-2-1-3-6-16/h1-13H,14H2,(H2,23,24,25).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 456.98 g/mol, XLogP of 4.71, 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-(3-phenylphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).