3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

C12H17N3OS — CID 78812877

IUPAC3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccco2)n1CC
InChIInChI=1S/C12H17N3OS/c1-3-5-9-17-12-14-13-11(15(12)4-2)10-7-6-8-16-10/h6-8H,3-5,9H2,1-2H3
InChIKeyFBKGHSNYASGNCB-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.45
Rot. Bonds6

About 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 78812877) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID78812877
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccco2)n1CC
InChIInChI=1S/C12H17N3OS/c1-3-5-9-17-12-14-13-11(15(12)4-2)10-7-6-8-16-10/h6-8H,3-5,9H2,1-2H3
InChIKeyFBKGHSNYASGNCB-UHFFFAOYSA-N
XLogP3.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-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

4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466805
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (CID 78812877) is 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is CCCCSc1nnc(-c2ccco2)n1CC.
What is the InChIKey of 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is FBKGHSNYASGNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-5-9-17-12-14-13-11(15(12)4-2)10-7-6-8-16-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 251.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 78812877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).