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

C29H27N5O3S — CID 135416469

IUPAC4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C29H27N5O3S/c1-17-9-14-23(18(2)15-17)31-26(35)24-19(3)30-28-32-29(38-16-20-7-5-4-6-8-20)33-34(28)25(24)21-10-12-22(13-11-21)27(36)37/h4-15,25H,16H2,1-3H3,(H,31,35)(H,36,37)(H,30,32,33)
InChIKeyZIMJYRNFCCEMMM-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.81
Rot. Bonds7

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

4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135416469) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135416469
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Name4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C29H27N5O3S/c1-17-9-14-23(18(2)15-17)31-26(35)24-19(3)30-28-32-29(38-16-20-7-5-4-6-8-20)33-34(28)25(24)21-10-12-22(13-11-21)27(36)37/h4-15,25H,16H2,1-3H3,(H,31,35)(H,36,37)(H,30,32,33)
InChIKeyZIMJYRNFCCEMMM-UHFFFAOYSA-N
XLogP5.81
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid with MolForge

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Related Compounds

N-(2,4-Dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437029
Methyl 4-{6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 135515087
N-(2,4-Dimethylphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437028
4-(2-{[(3-Methoxyphenyl)methyl]sulfanyl}-5-methyl-6-(phenylcarbamoyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL)benzoic acid
CID 135437010
5-Methyl-7-(2-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437021
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 666873
4-[5-Methyl-6-(phenylcarbamoyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135410507
Ethyl 4-(2-{[(4-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-amido)benzoate
CID 135416449
4-(2-(Ethylthio)-5-methyl-6-(o-tolylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135437017
4-(5-Methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-6-(phenylcarbamoyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL)benzoic acid
CID 135437026
N-(2,4-Dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437030
N-(2,4-Dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135572525

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135416469) is 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is ZIMJYRNFCCEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-17-9-14-23(18(2)15-17)31-26(35)24-19(3)30-28-32-29(38-16-20-7-5-4-6-8-20)33-34(28)25(24)21-10-12-22(13-11-21)27(36)37/h4-15,25H,16H2,1-3H3,(H,31,35)(H,36,37)(H,30,32,33).
What are the key properties of 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 525.63 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135416469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).