2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C12H12N4S — CID 17137282

IUPAC2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCCc1nnc(SCC#N)n1-c1ccccc1
InChIInChI=1S/C12H12N4S/c1-2-11-14-15-12(17-9-8-13)16(11)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyJFVMUJPPRZTXCJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.45
Rot. Bonds4

About 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 17137282) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID17137282
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCCc1nnc(SCC#N)n1-c1ccccc1
InChIInChI=1S/C12H12N4S/c1-2-11-14-15-12(17-9-8-13)16(11)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyJFVMUJPPRZTXCJ-UHFFFAOYSA-N
XLogP2.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile 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

2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 15349987
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3135931
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2084397
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 18290645
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 17137282) is 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is CCc1nnc(SCC#N)n1-c1ccccc1.
What is the InChIKey of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is JFVMUJPPRZTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-2-11-14-15-12(17-9-8-13)16(11)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3.
What are the key properties of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 17137282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).