4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C20H17N5O3 — CID 135410507

IUPAC4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2ncnc2N1
InChIInChI=1S/C20H17N5O3/c1-12-16(18(26)24-15-5-3-2-4-6-15)17(25-20(23-12)21-11-22-25)13-7-9-14(10-8-13)19(27)28/h2-11,17H,1H3,(H,24,26)(H,27,28)(H,21,22,23)
InChIKeyBMBANUISZIOHRB-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.90
Rot. Bonds4

About 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135410507) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135410507
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2ncnc2N1
InChIInChI=1S/C20H17N5O3/c1-12-16(18(26)24-15-5-3-2-4-6-15)17(25-20(23-12)21-11-22-25)13-7-9-14(10-8-13)19(27)28/h2-11,17H,1H3,(H,24,26)(H,27,28)(H,21,22,23)
InChIKeyBMBANUISZIOHRB-UHFFFAOYSA-N
XLogP2.90
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid 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 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135410507) is 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2ncnc2N1.
What is the InChIKey of 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is BMBANUISZIOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12-16(18(26)24-15-5-3-2-4-6-15)17(25-20(23-12)21-11-22-25)13-7-9-14(10-8-13)19(27)28/h2-11,17H,1H3,(H,24,26)(H,27,28)(H,21,22,23).
What are the key properties of 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 375.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).