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

C14H16N4O — CID 3617289

IUPAC2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C14H16N4O/c1-10(2)12-4-6-13(7-5-12)18-11(3)16-17(9-8-15)14(18)19/h4-7,10H,9H2,1-3H3
InChIKeyYGIUWGSIYYMUJA-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.99
Rot. Bonds3

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

2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 3617289) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile
PubChem CID3617289
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C14H16N4O/c1-10(2)12-4-6-13(7-5-12)18-11(3)16-17(9-8-15)14(18)19/h4-7,10H,9H2,1-3H3
InChIKeyYGIUWGSIYYMUJA-UHFFFAOYSA-N
XLogP1.99
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile (CID 3617289) is 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile is Cc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is YGIUWGSIYYMUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(2)12-4-6-13(7-5-12)18-11(3)16-17(9-8-15)14(18)19/h4-7,10H,9H2,1-3H3.
What are the key properties of 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile?
2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 3617289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).