4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile

C15H13N5O — CID 142324750

IUPAC4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile
SMILESCC(C)c1c(-c2ccc(C#N)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C15H13N5O/c1-9(2)12-13(11-5-3-10(7-16)4-6-11)19-15-17-8-18-20(15)14(12)21/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyPUIQYNNGJBOXKL-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.08
Rot. Bonds2

About 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile

4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile (PubChem CID 142324750) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile
PubChem CID142324750
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile
SMILESCC(C)c1c(-c2ccc(C#N)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C15H13N5O/c1-9(2)12-13(11-5-3-10(7-16)4-6-11)19-15-17-8-18-20(15)14(12)21/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyPUIQYNNGJBOXKL-UHFFFAOYSA-N
XLogP2.08
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile?
The IUPAC name of 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile (CID 142324750) is 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile?
The canonical SMILES for 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile is CC(C)c1c(-c2ccc(C#N)cc2)nc2nc[nH]n2c1=O.
What is the InChIKey of 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile?
The InChIKey is PUIQYNNGJBOXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-9(2)12-13(11-5-3-10(7-16)4-6-11)19-15-17-8-18-20(15)14(12)21/h3-6,8-9H,1-2H3,(H,17,18,19).
What are the key properties of 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile?
4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 142324750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).