3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

C20H17N5O — CID 5310258

IUPAC3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1
InChIInChI=1S/C20H17N5O/c26-20-18-19(25(23-22-18)14-17-10-5-2-6-11-17)21-15-24(20)13-7-12-16-8-3-1-4-9-16/h1-12,15H,13-14H2/b12-7+
InChIKeyNGFGHJBIFXHSBR-KPKJPENVSA-N
MW343.39 g/mol
LogP2.75
Rot. Bonds5

About 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310258) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310258
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1
InChIInChI=1S/C20H17N5O/c26-20-18-19(25(23-22-18)14-17-10-5-2-6-11-17)21-15-24(20)13-7-12-16-8-3-1-4-9-16/h1-12,15H,13-14H2/b12-7+
InChIKeyNGFGHJBIFXHSBR-KPKJPENVSA-N
XLogP2.75
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
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
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
5-Amino-N-(2-ethylphenyl)-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 2134777
ethyl 2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetate
CID 2814605
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310258) is 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1.
What is the InChIKey of 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NGFGHJBIFXHSBR-KPKJPENVSA-N. The full InChI is InChI=1S/C20H17N5O/c26-20-18-19(25(23-22-18)14-17-10-5-2-6-11-17)21-15-24(20)13-7-12-16-8-3-1-4-9-16/h1-12,15H,13-14H2/b12-7+.
What are the key properties of 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 343.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).