2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

C24H26N4O5S — CID 10028212

IUPAC2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N4O5S/c1-3-4-9-20-26-27-24(34-15-21(29)33-2)28(20)14-16-10-12-17(13-11-16)25-22(30)18-7-5-6-8-19(18)23(31)32/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyWLAITKXCPFIYJZ-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.88
Rot. Bonds11

About 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10028212) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10028212
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N4O5S/c1-3-4-9-20-26-27-24(34-15-21(29)33-2)28(20)14-16-10-12-17(13-11-16)25-22(30)18-7-5-6-8-19(18)23(31)32/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyWLAITKXCPFIYJZ-UHFFFAOYSA-N
XLogP3.88
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10028212) is 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is WLAITKXCPFIYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-3-4-9-20-26-27-24(34-15-21(29)33-2)28(20)14-16-10-12-17(13-11-16)25-22(30)18-7-5-6-8-19(18)23(31)32/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,31,32).
What are the key properties of 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10028212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).