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

C24H27N5O4S — CID 10345129

IUPAC2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)NC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27N5O4S/c1-3-4-9-20-27-28-24(34-15-21(30)25-2)29(20)14-16-10-12-17(13-11-16)26-22(31)18-7-5-6-8-19(18)23(32)33/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyDDUJLOANTAXFAA-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.46
Rot. Bonds11

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

2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10345129) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10345129
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)NC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27N5O4S/c1-3-4-9-20-27-28-24(34-15-21(30)25-2)29(20)14-16-10-12-17(13-11-16)26-22(31)18-7-5-6-8-19(18)23(32)33/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyDDUJLOANTAXFAA-UHFFFAOYSA-N
XLogP3.46
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10345129) is 2-[[4-[[3-butyl-5-[2-(methylamino)-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-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCC(=O)NC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is DDUJLOANTAXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-3-4-9-20-27-28-24(34-15-21(30)25-2)29(20)14-16-10-12-17(13-11-16)26-22(31)18-7-5-6-8-19(18)23(32)33/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,32,33).
What are the key properties of 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 481.58 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10345129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).