3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

C15H15N3S2 — CID 936961

IUPAC3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C15H15N3S2/c1-2-18-14(13-9-6-10-19-13)16-17-15(18)20-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyFEEQPJWYSVCSDY-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.32
Rot. Bonds5

About 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 936961) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID936961
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C15H15N3S2/c1-2-18-14(13-9-6-10-19-13)16-17-15(18)20-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyFEEQPJWYSVCSDY-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzylsulfanyl-4-ethyl-5-thiophen-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

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (CID 936961) is 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SCc2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is FEEQPJWYSVCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-2-18-14(13-9-6-10-19-13)16-17-15(18)20-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 301.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 936961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).