3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole

C18H19N3S — CID 4006269

IUPAC3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-3-14-22-18-20-19-17(15-10-6-4-7-11-15)21(18)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyUAYYGNHOCLXTJR-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.83
Rot. Bonds6

About 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole (PubChem CID 4006269) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
PubChem CID4006269
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-3-14-22-18-20-19-17(15-10-6-4-7-11-15)21(18)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyUAYYGNHOCLXTJR-UHFFFAOYSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole 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

3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
CID 5223987
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
CID 5223985

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole (CID 4006269) is 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole is CCCCSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is UAYYGNHOCLXTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-3-14-22-18-20-19-17(15-10-6-4-7-11-15)21(18)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole?
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 4006269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).