2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine

C22H20N4O3S — CID 15991329

IUPAC2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-19-14-12-17(13-15-19)16-23-22-24-21(18-8-4-2-5-9-18)25-26(22)30(27,28)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24,25)
InChIKeyIOJBRLOWBWDJJY-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.80
Rot. Bonds7

About 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine

2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine (PubChem CID 15991329) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
PubChem CID15991329
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-19-14-12-17(13-15-19)16-23-22-24-21(18-8-4-2-5-9-18)25-26(22)30(27,28)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24,25)
InChIKeyIOJBRLOWBWDJJY-UHFFFAOYSA-N
XLogP3.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine (CID 15991329) is 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine is COc1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine?
The InChIKey is IOJBRLOWBWDJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-19-14-12-17(13-15-19)16-23-22-24-21(18-8-4-2-5-9-18)25-26(22)30(27,28)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24,25).
What are the key properties of 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine?
2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine has a molecular weight of 420.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 15991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).