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

C14H16N4O3S — CID 25467168

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C14H16N4O3S/c1-22(20,21)11-6-4-10(5-7-11)14(19)15-9-13-17-16-12-3-2-8-18(12)13/h4-7H,2-3,8-9H2,1H3,(H,15,19)
InChIKeyWDXWYQXULYYUSL-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.56
Rot. Bonds4

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

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide (PubChem CID 25467168) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide
PubChem CID25467168
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C14H16N4O3S/c1-22(20,21)11-6-4-10(5-7-11)14(19)15-9-13-17-16-12-3-2-8-18(12)13/h4-7H,2-3,8-9H2,1H3,(H,15,19)
InChIKeyWDXWYQXULYYUSL-UHFFFAOYSA-N
XLogP0.56
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide 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)-4-methylsulfonylbenzamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide (CID 25467168) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide?
The InChIKey is WDXWYQXULYYUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-22(20,21)11-6-4-10(5-7-11)14(19)15-9-13-17-16-12-3-2-8-18(12)13/h4-7H,2-3,8-9H2,1H3,(H,15,19).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide has a molecular weight of 320.37 g/mol, XLogP of 0.56, 4 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)-4-methylsulfonylbenzamide is sourced from PubChem (CID 25467168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).