5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine

C16H16N4O3S — CID 895491

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C16H16N4O3S/c1-11-3-9-14(10-4-11)24(21,22)20-16(17)18-15(19-20)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3,(H2,17,18,19)
InChIKeyGEDQKRNNDUBKQA-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.08
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 895491) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID895491
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C16H16N4O3S/c1-11-3-9-14(10-4-11)24(21,22)20-16(17)18-15(19-20)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3,(H2,17,18,19)
InChIKeyGEDQKRNNDUBKQA-UHFFFAOYSA-N
XLogP2.08
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 895491) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is COc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is GEDQKRNNDUBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-11-3-9-14(10-4-11)24(21,22)20-16(17)18-15(19-20)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3,(H2,17,18,19).
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 344.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 895491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).