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

C23H23N5O3S — CID 135437017

IUPAC4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCCSc1nc2n(n1)C(c1ccc(C(=O)O)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C23H23N5O3S/c1-4-32-23-26-22-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(22)27-23)15-9-11-16(12-10-15)21(30)31/h5-12,19H,4H2,1-3H3,(H,25,29)(H,30,31)(H,24,26,27)
InChIKeyBBMKIVDQNCXQQV-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.32
Rot. Bonds6

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

4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135437017) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135437017
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCCSc1nc2n(n1)C(c1ccc(C(=O)O)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C23H23N5O3S/c1-4-32-23-26-22-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(22)27-23)15-9-11-16(12-10-15)21(30)31/h5-12,19H,4H2,1-3H3,(H,25,29)(H,30,31)(H,24,26,27)
InChIKeyBBMKIVDQNCXQQV-UHFFFAOYSA-N
XLogP4.32
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-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-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135437017) is 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CCSc1nc2n(n1)C(c1ccc(C(=O)O)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2.
What is the InChIKey of 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is BBMKIVDQNCXQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-4-32-23-26-22-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(22)27-23)15-9-11-16(12-10-15)21(30)31/h5-12,19H,4H2,1-3H3,(H,25,29)(H,30,31)(H,24,26,27).
What are the key properties of 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 449.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethylsulfanyl-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135437017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).