3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one

C17H14N6O — CID 7162123

IUPAC3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1
InChIInChI=1S/C17H14N6O/c1-12-5-4-7-14(9-12)23-16-15(20-21-23)17(24)22(11-19-16)10-13-6-2-3-8-18-13/h2-9,11H,10H2,1H3
InChIKeyKPVJTPPMQOURJP-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.73
Rot. Bonds3

About 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one

3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7162123) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7162123
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1
InChIInChI=1S/C17H14N6O/c1-12-5-4-7-14(9-12)23-16-15(20-21-23)17(24)22(11-19-16)10-13-6-2-3-8-18-13/h2-9,11H,10H2,1H3
InChIKeyKPVJTPPMQOURJP-UHFFFAOYSA-N
XLogP1.73
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
3-Amino-N-Methyl-6-[3-(1h-Tetrazol-5-Yl)phenyl]pyrazine-2-Carboxamide
CID 10357196
3-(3-Fluorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162117
3-(4-Chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162118
3-(3,4-Dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162124
3-(3,4-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200044
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11056301
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide
CID 648426
3-Amino-n,6-diphenylpyrazine-2-carboxamide
CID 46834296
3-Amino-n-phenyl-6-(pyridin-3-yl)pyrazine-2-carboxamide
CID 52937251

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (CID 7162123) is 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is Cc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KPVJTPPMQOURJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-12-5-4-7-14(9-12)23-16-15(20-21-23)17(24)22(11-19-16)10-13-6-2-3-8-18-13/h2-9,11H,10H2,1H3.
What are the key properties of 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 318.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7162123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).