3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole

C14H19N3S — CID 78812573

IUPAC3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(17(14)4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeyQFTHCDGRDVGXRD-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.86
Rot. Bonds6

About 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole

3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole (PubChem CID 78812573) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
PubChem CID78812573
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(17(14)4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeyQFTHCDGRDVGXRD-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
CID 42730710
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole (CID 78812573) is 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole is CCCCSc1nnc(-c2ccccc2)n1CC.
What is the InChIKey of 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole?
The InChIKey is QFTHCDGRDVGXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(17(14)4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole?
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole has a molecular weight of 261.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 78812573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).