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

C16H11FN4S — CID 2084397

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C16H11FN4S/c17-14-9-5-4-8-13(14)15-19-20-16(22-11-10-18)21(15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyPEEFJPZPLYKDEW-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.69
Rot. Bonds4

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

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2084397) has the molecular formula C16H11FN4S and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2084397
Molecular FormulaC16H11FN4S
Molecular Weight310.36 g/mol
Exact Mass310.07
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C16H11FN4S/c17-14-9-5-4-8-13(14)15-19-20-16(22-11-10-18)21(15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyPEEFJPZPLYKDEW-UHFFFAOYSA-N
XLogP3.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 18290645
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30067194
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3685194
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55901783
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28698663

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2084397) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is PEEFJPZPLYKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4S/c17-14-9-5-4-8-13(14)15-19-20-16(22-11-10-18)21(15)12-6-2-1-3-7-12/h1-9H,11H2.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2084397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).