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

C11H9ClN4O — CID 3620264

IUPAC2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c1-8-14-15(7-6-13)11(17)16(8)10-4-2-9(12)3-5-10/h2-5H,7H2,1H3
InChIKeyGCJODHXJFLNYFK-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.52
Rot. Bonds2

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

2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 3620264) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID3620264
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c1-8-14-15(7-6-13)11(17)16(8)10-4-2-9(12)3-5-10/h2-5H,7H2,1H3
InChIKeyGCJODHXJFLNYFK-UHFFFAOYSA-N
XLogP1.52
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 3620264) is 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is Cc1nn(CC#N)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is GCJODHXJFLNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-8-14-15(7-6-13)11(17)16(8)10-4-2-9(12)3-5-10/h2-5H,7H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 248.67 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 3620264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).