2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile

C12H13N5O — CID 107017431

IUPAC2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
SMILESCCCn1ncnc1Cn1cccc(C#N)c1=O
InChIInChI=1S/C12H13N5O/c1-2-5-17-11(14-9-15-17)8-16-6-3-4-10(7-13)12(16)18/h3-4,6,9H,2,5,8H2,1H3
InChIKeyXRFHYMXGODRDLO-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.77
Rot. Bonds4

About 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile

2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile (PubChem CID 107017431) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
PubChem CID107017431
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
SMILESCCCn1ncnc1Cn1cccc(C#N)c1=O
InChIInChI=1S/C12H13N5O/c1-2-5-17-11(14-9-15-17)8-16-6-3-4-10(7-13)12(16)18/h3-4,6,9H,2,5,8H2,1H3
InChIKeyXRFHYMXGODRDLO-UHFFFAOYSA-N
XLogP0.77
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile (CID 107017431) is 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile is CCCn1ncnc1Cn1cccc(C#N)c1=O.
What is the InChIKey of 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile?
The InChIKey is XRFHYMXGODRDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-5-17-11(14-9-15-17)8-16-6-3-4-10(7-13)12(16)18/h3-4,6,9H,2,5,8H2,1H3.
What are the key properties of 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile?
2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 107017431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).