N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide

C16H20N4O3S — CID 31821292

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C16H20N4O3S/c1-12-4-6-13(7-5-12)24(22,23)10-8-16(21)17-11-15-19-18-14-3-2-9-20(14)15/h4-7H,2-3,8-11H2,1H3,(H,17,21)
InChIKeyKARNJAIHRNWRHI-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.01
Rot. Bonds6

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 31821292) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID31821292
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C16H20N4O3S/c1-12-4-6-13(7-5-12)24(22,23)10-8-16(21)17-11-15-19-18-14-3-2-9-20(14)15/h4-7H,2-3,8-11H2,1H3,(H,17,21)
InChIKeyKARNJAIHRNWRHI-UHFFFAOYSA-N
XLogP1.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide (CID 31821292) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)NCc2nnc3n2CCC3)cc1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is KARNJAIHRNWRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-12-4-6-13(7-5-12)24(22,23)10-8-16(21)17-11-15-19-18-14-3-2-9-20(14)15/h4-7H,2-3,8-11H2,1H3,(H,17,21).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 348.43 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 31821292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).