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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Related Compounds

Etoperidone
CID 40589
3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-4,5-diethyl-2,4-dihydro-, hydrochloride (1:1)
CID 65472
4-(3-Chlorophenyl)-2-(cyclopropylmethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3581960
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
ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4602133
Chloro Fluoro Triazolin-3-one
CID 9882096
4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CID 3671700
4-chloro trazodone isomer
CID 71314821
Nimazone
CID 28418
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-(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).