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

C23H25N3O4S — CID 11743916

IUPAC2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-4-9-20-24-25-23(31-15-21(27)30-2)26(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(28)29/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,28,29)
InChIKeyMWZRJRSBBOOBGW-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.30
Rot. Bonds10

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

2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 11743916) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID11743916
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-4-9-20-24-25-23(31-15-21(27)30-2)26(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(28)29/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,28,29)
InChIKeyMWZRJRSBBOOBGW-UHFFFAOYSA-N
XLogP4.30
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]benzoic acid?
The IUPAC name of 2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 11743916) is 2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]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]benzoic acid?
The canonical SMILES for 2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-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]benzoic acid?
The InChIKey is MWZRJRSBBOOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-4-9-20-24-25-23(31-15-21(27)30-2)26(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(28)29/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-butyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]benzoic acid is sourced from PubChem (CID 11743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).