2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one

C15H13N5O — CID 75382308

IUPAC2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(/C=C/c2nccc(=O)[nH]2)ccc1-n1cncn1
InChIInChI=1S/C15H13N5O/c1-11-8-12(2-4-13(11)20-10-16-9-18-20)3-5-14-17-7-6-15(21)19-14/h2-10H,1H3,(H,17,19,21)/b5-3+
InChIKeyIDDWGDGOHBVVBA-HWKANZROSA-N
MW279.30 g/mol
LogP1.83
Rot. Bonds3

About 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one

2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one (PubChem CID 75382308) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one
PubChem CID75382308
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(/C=C/c2nccc(=O)[nH]2)ccc1-n1cncn1
InChIInChI=1S/C15H13N5O/c1-11-8-12(2-4-13(11)20-10-16-9-18-20)3-5-14-17-7-6-15(21)19-14/h2-10H,1H3,(H,17,19,21)/b5-3+
InChIKeyIDDWGDGOHBVVBA-HWKANZROSA-N
XLogP1.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one (CID 75382308) is 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one is Cc1cc(/C=C/c2nccc(=O)[nH]2)ccc1-n1cncn1.
What is the InChIKey of 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The InChIKey is IDDWGDGOHBVVBA-HWKANZROSA-N. The full InChI is InChI=1S/C15H13N5O/c1-11-8-12(2-4-13(11)20-10-16-9-18-20)3-5-14-17-7-6-15(21)19-14/h2-10H,1H3,(H,17,19,21)/b5-3+.
What are the key properties of 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one?
2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one has a molecular weight of 279.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 75382308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).