3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

C13H10ClN5O — CID 7200015

IUPAC3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H10ClN5O/c1-2-7-18-8-15-12-11(13(18)20)16-17-19(12)10-5-3-9(14)4-6-10/h2-6,8H,1,7H2
InChIKeyIWJWSUIBHHCNET-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.82
Rot. Bonds3

About 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 7200015) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID7200015
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H10ClN5O/c1-2-7-18-8-15-12-11(13(18)20)16-17-19(12)10-5-3-9(14)4-6-10/h2-6,8H,1,7H2
InChIKeyIWJWSUIBHHCNET-UHFFFAOYSA-N
XLogP1.82
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162118
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
2-[3-(4-fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869586
Ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate
CID 3235926
3-(3-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3242190
3-(3-chlorophenyl)-6-(2-morpholino-2-oxoethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310548
methyl 2-(7-oxo-3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)propanoate
CID 24761828
3-(3-Chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200063
ethyl [3-(3-chlorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 20869667
3-[2-(4-chloro-N-methylanilino)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 44255998
Methyl 2-[3-(3-chlorophenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL]propanoate
CID 5310213
Ethyl 2-[3-(3-chlorophenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL]propanoate
CID 5310280

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (CID 7200015) is 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IWJWSUIBHHCNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c1-2-7-18-8-15-12-11(13(18)20)16-17-19(12)10-5-3-9(14)4-6-10/h2-6,8H,1,7H2.
What are the key properties of 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 287.71 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).