2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

C28H28N4O3S — CID 10323718

IUPAC2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCSc1nnc(CCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H28N4O3S/c1-2-18-36-28-31-30-25(17-14-20-8-4-3-5-9-20)32(28)19-21-12-15-22(16-13-21)29-26(33)23-10-6-7-11-24(23)27(34)35/h3-13,15-16H,2,14,17-19H2,1H3,(H,29,33)(H,34,35)
InChIKeyFEVRLAMZPQTLNH-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.56
Rot. Bonds11

About 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10323718) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10323718
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCSc1nnc(CCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H28N4O3S/c1-2-18-36-28-31-30-25(17-14-20-8-4-3-5-9-20)32(28)19-21-12-15-22(16-13-21)29-26(33)23-10-6-7-11-24(23)27(34)35/h3-13,15-16H,2,14,17-19H2,1H3,(H,29,33)(H,34,35)
InChIKeyFEVRLAMZPQTLNH-UHFFFAOYSA-N
XLogP5.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10323718) is 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCSc1nnc(CCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is FEVRLAMZPQTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-2-18-36-28-31-30-25(17-14-20-8-4-3-5-9-20)32(28)19-21-12-15-22(16-13-21)29-26(33)23-10-6-7-11-24(23)27(34)35/h3-13,15-16H,2,14,17-19H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 500.62 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(2-phenylethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10323718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).