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

C12H12N4O — CID 3843972

IUPAC2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1ccc(-n2c(C)nn(CC#N)c2=O)cc1
InChIInChI=1S/C12H12N4O/c1-9-3-5-11(6-4-9)16-10(2)14-15(8-7-13)12(16)17/h3-6H,8H2,1-2H3
InChIKeyBZNVTMZPUWOKOC-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.17
Rot. Bonds2

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

2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 3843972) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID3843972
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1ccc(-n2c(C)nn(CC#N)c2=O)cc1
InChIInChI=1S/C12H12N4O/c1-9-3-5-11(6-4-9)16-10(2)14-15(8-7-13)12(16)17/h3-6H,8H2,1-2H3
InChIKeyBZNVTMZPUWOKOC-UHFFFAOYSA-N
XLogP1.17
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
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-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3827934
4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3845232
2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
4-(4-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1482016
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
4-(2,6-difluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708438
6-(N,4-dimethylanilino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632164
2-(cyclopropylmethyl)-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473425

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 3843972) is 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile is Cc1ccc(-n2c(C)nn(CC#N)c2=O)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is BZNVTMZPUWOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-3-5-11(6-4-9)16-10(2)14-15(8-7-13)12(16)17/h3-6H,8H2,1-2H3.
What are the key properties of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 3843972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).