2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

C11H9FN4O — CID 4269177

IUPAC2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C11H9FN4O/c1-8-14-15(6-5-13)11(17)16(8)10-4-2-3-9(12)7-10/h2-4,7H,6H2,1H3
InChIKeyGAZRBGPPBOYNRU-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.01
Rot. Bonds2

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

2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 4269177) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID4269177
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C11H9FN4O/c1-8-14-15(6-5-13)11(17)16(8)10-4-2-3-9(12)7-10/h2-4,7H,6H2,1H3
InChIKeyGAZRBGPPBOYNRU-UHFFFAOYSA-N
XLogP1.01
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(4-fluorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate
CID 1482012
2-(Cyclopropylmethyl)-4-(2-fluorophenyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3433313
2-(cyclopropylmethyl)-5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682669
2,5-dimethyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682673
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
3-chloro-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 14292613
2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3620264
2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3250935
2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254621
2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3617289
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetonitrile
CID 1473443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 4269177) is 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is Cc1nn(CC#N)c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is GAZRBGPPBOYNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O/c1-8-14-15(6-5-13)11(17)16(8)10-4-2-3-9(12)7-10/h2-4,7H,6H2,1H3.
What are the key properties of 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 232.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 4269177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).