1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

C12H8N6O — CID 135869220

IUPAC1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C12H8N6O/c13-5-10-14-7-18(17-10)6-11-15-9-4-2-1-3-8(9)12(19)16-11/h1-4,7H,6H2,(H,15,16,19)
InChIKeyOSYZXSXHBXKQAV-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.43
Rot. Bonds2

About 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 135869220) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID135869220
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C12H8N6O/c13-5-10-14-7-18(17-10)6-11-15-9-4-2-1-3-8(9)12(19)16-11/h1-4,7H,6H2,(H,15,16,19)
InChIKeyOSYZXSXHBXKQAV-UHFFFAOYSA-N
XLogP0.43
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 135869220) is 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OSYZXSXHBXKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c13-5-10-14-7-18(17-10)6-11-15-9-4-2-1-3-8(9)12(19)16-11/h1-4,7H,6H2,(H,15,16,19).
What are the key properties of 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 252.24 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 135869220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).