4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C28H25N5O4S — CID 135437010

IUPAC4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCOc1cccc(CSc2nc3n(n2)C(c2ccc(C(=O)O)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)c1
InChIInChI=1S/C28H25N5O4S/c1-17-23(25(34)30-21-8-4-3-5-9-21)24(19-11-13-20(14-12-19)26(35)36)33-27(29-17)31-28(32-33)38-16-18-7-6-10-22(15-18)37-2/h3-15,24H,16H2,1-2H3,(H,30,34)(H,35,36)(H,29,31,32)
InChIKeyOUQWCSNAASHQPF-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.20
Rot. Bonds8

About 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135437010) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135437010
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Name4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCOc1cccc(CSc2nc3n(n2)C(c2ccc(C(=O)O)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)c1
InChIInChI=1S/C28H25N5O4S/c1-17-23(25(34)30-21-8-4-3-5-9-21)24(19-11-13-20(14-12-19)26(35)36)33-27(29-17)31-28(32-33)38-16-18-7-6-10-22(15-18)37-2/h3-15,24H,16H2,1-2H3,(H,30,34)(H,35,36)(H,29,31,32)
InChIKeyOUQWCSNAASHQPF-UHFFFAOYSA-N
XLogP5.20
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3-methoxyphenyl)methylsulfanyl]-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-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135437010) is 4-[2-[(3-methoxyphenyl)methylsulfanyl]-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-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1cccc(CSc2nc3n(n2)C(c2ccc(C(=O)O)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)c1.
What is the InChIKey of 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is OUQWCSNAASHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-17-23(25(34)30-21-8-4-3-5-9-21)24(19-11-13-20(14-12-19)26(35)36)33-27(29-17)31-28(32-33)38-16-18-7-6-10-22(15-18)37-2/h3-15,24H,16H2,1-2H3,(H,30,34)(H,35,36)(H,29,31,32).
What are the key properties of 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 527.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135437010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).