1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile

C12H9FN4O — CID 62949767

IUPAC1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN4O/c13-11-4-2-1-3-9(11)5-10(18)7-17-8-15-12(6-14)16-17/h1-4,8H,5,7H2
InChIKeyYXOUVLRLVXNUFG-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile

1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62949767) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62949767
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN4O/c13-11-4-2-1-3-9(11)5-10(18)7-17-8-15-12(6-14)16-17/h1-4,8H,5,7H2
InChIKeyYXOUVLRLVXNUFG-UHFFFAOYSA-N
XLogP1.10
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile 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-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17468588
3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342676
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 62952007
3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide
CID 64559397
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione
CID 165014597
1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
CID 106439925
1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279495
1-(2-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one
CID 43802153
4-[[3-(2-fluorophenyl)-2-oxopropyl]-methylamino]benzonitrile
CID 62982737
ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
CID 161036699

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile (CID 62949767) is 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)Cc2ccccc2F)n1.
What is the InChIKey of 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is YXOUVLRLVXNUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c13-11-4-2-1-3-9(11)5-10(18)7-17-8-15-12(6-14)16-17/h1-4,8H,5,7H2.
What are the key properties of 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile?
1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 244.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).