2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid

C24H29N3O3S — CID 45060279

IUPAC2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
SMILESCCCCOc1ccc(-c2nnc(SC(CCCC)C(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-5-12-21(23(28)29)31-24-26-25-22(27(24)19-10-8-7-9-11-19)18-13-15-20(16-14-18)30-17-6-4-2/h7-11,13-16,21H,3-6,12,17H2,1-2H3,(H,28,29)
InChIKeyCQAIDAPEFSBKNH-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.85
Rot. Bonds12

About 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid

2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid (PubChem CID 45060279) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
PubChem CID45060279
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
SMILESCCCCOc1ccc(-c2nnc(SC(CCCC)C(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-5-12-21(23(28)29)31-24-26-25-22(27(24)19-10-8-7-9-11-19)18-13-15-20(16-14-18)30-17-6-4-2/h7-11,13-16,21H,3-6,12,17H2,1-2H3,(H,28,29)
InChIKeyCQAIDAPEFSBKNH-UHFFFAOYSA-N
XLogP5.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
CID 134066812
N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55524859
3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3165887
N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30285041
(2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41082201
2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid
CID 54339448
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 3709783
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid?
The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid (CID 45060279) is 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid?
The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid is CCCCOc1ccc(-c2nnc(SC(CCCC)C(=O)O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid?
The InChIKey is CQAIDAPEFSBKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-5-12-21(23(28)29)31-24-26-25-22(27(24)19-10-8-7-9-11-19)18-13-15-20(16-14-18)30-17-6-4-2/h7-11,13-16,21H,3-6,12,17H2,1-2H3,(H,28,29).
What are the key properties of 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid?
2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid has a molecular weight of 439.58 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 45060279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).