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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Related Compounds

5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
1-(ethylsulfonyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 828746
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
5-(1-ethyl-1H-tetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1204217
N-benzyl-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)benzenesulfonamide
CID 1547171
4-[6-(4-Methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzenesulfonamide
CID 76328916
4-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]benzenesulfonamide
CID 76336199
1-Ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 828741
N-benzyl-5-(1-ethyltetrazol-5-yl)-2-methoxybenzenesulfonamide
CID 658808
2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 1345568
1-(Benzenesulfonyl)-3-(4-methoxyphenyl)-5-(methylthio)-1,2,4-triazole
CID 2200936
N-(4-methoxybenzyl)-N-[3-phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-5-yl]amine
CID 15991329

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).