3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one

C15H11N7O — CID 39791201

IUPAC3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one
SMILESO=c1c2nccnc2ncn1Cc1ccccc1-n1cncn1
InChIInChI=1S/C15H11N7O/c23-15-13-14(18-6-5-17-13)19-10-21(15)7-11-3-1-2-4-12(11)22-9-16-8-20-22/h1-6,8-10H,7H2
InChIKeyLYKINBJQZQQFBD-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.82
Rot. Bonds3

About 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one

3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one (PubChem CID 39791201) has the molecular formula C15H11N7O and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one.

Molecular Properties

Compound Name3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one
PubChem CID39791201
Molecular FormulaC15H11N7O
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one
SMILESO=c1c2nccnc2ncn1Cc1ccccc1-n1cncn1
InChIInChI=1S/C15H11N7O/c23-15-13-14(18-6-5-17-13)19-10-21(15)7-11-3-1-2-4-12(11)22-9-16-8-20-22/h1-6,8-10H,7H2
InChIKeyLYKINBJQZQQFBD-UHFFFAOYSA-N
XLogP0.82
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one?
The IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one (CID 39791201) is 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one.
What is the SMILES notation for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one?
The canonical SMILES for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one is O=c1c2nccnc2ncn1Cc1ccccc1-n1cncn1.
What is the InChIKey of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one?
The InChIKey is LYKINBJQZQQFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O/c23-15-13-14(18-6-5-17-13)19-10-21(15)7-11-3-1-2-4-12(11)22-9-16-8-20-22/h1-6,8-10H,7H2.
What are the key properties of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one?
3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one has a molecular weight of 305.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one is sourced from PubChem (CID 39791201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).