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

C29H25N5O4S — CID 135437026

IUPAC4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C29H25N5O4S/c1-17-8-10-19(11-9-17)23(35)16-39-29-32-28-30-18(2)24(26(36)31-22-6-4-3-5-7-22)25(34(28)33-29)20-12-14-21(15-13-20)27(37)38/h3-15,25H,16H2,1-2H3,(H,31,36)(H,37,38)(H,30,32,33)
InChIKeyGRWZILDCPDXLRN-UHFFFAOYSA-N
MW539.62 g/mol
LogP5.19
Rot. Bonds8

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

4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135437026) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135437026
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C29H25N5O4S/c1-17-8-10-19(11-9-17)23(35)16-39-29-32-28-30-18(2)24(26(36)31-22-6-4-3-5-7-22)25(34(28)33-29)20-12-14-21(15-13-20)27(37)38/h3-15,25H,16H2,1-2H3,(H,31,36)(H,37,38)(H,30,32,33)
InChIKeyGRWZILDCPDXLRN-UHFFFAOYSA-N
XLogP5.19
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135437026) is 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1.
What is the InChIKey of 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is GRWZILDCPDXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-17-8-10-19(11-9-17)23(35)16-39-29-32-28-30-18(2)24(26(36)31-22-6-4-3-5-7-22)25(34(28)33-29)20-12-14-21(15-13-20)27(37)38/h3-15,25H,16H2,1-2H3,(H,31,36)(H,37,38)(H,30,32,33).
What are the key properties of 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135437026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).