2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide

C15H22N4O2S — CID 131914611

IUPAC2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NCc1nncn1CCc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-13(2)11-22(20,21)17-10-15-18-16-12-19(15)9-8-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeyDHZRCVVZOVSUIN-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.60
Rot. Bonds8

About 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide

2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide (PubChem CID 131914611) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
PubChem CID131914611
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NCc1nncn1CCc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-13(2)11-22(20,21)17-10-15-18-16-12-19(15)9-8-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeyDHZRCVVZOVSUIN-UHFFFAOYSA-N
XLogP1.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide (CID 131914611) is 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide is CC(C)CS(=O)(=O)NCc1nncn1CCc1ccccc1.
What is the InChIKey of 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is DHZRCVVZOVSUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-13(2)11-22(20,21)17-10-15-18-16-12-19(15)9-8-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3.
What are the key properties of 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 131914611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).