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

C16H11ClN6O — CID 7162118

IUPAC3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1
InChIInChI=1S/C16H11ClN6O/c17-11-4-6-13(7-5-11)23-15-14(20-21-23)16(24)22(10-19-15)9-12-3-1-2-8-18-12/h1-8,10H,9H2
InChIKeyUTABJJBDVVCKNW-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.07
Rot. Bonds3

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

3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7162118) has the molecular formula C16H11ClN6O and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7162118
Molecular FormulaC16H11ClN6O
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1
InChIInChI=1S/C16H11ClN6O/c17-11-4-6-13(7-5-11)23-15-14(20-21-23)16(24)22(10-19-15)9-12-3-1-2-8-18-12/h1-8,10H,9H2
InChIKeyUTABJJBDVVCKNW-UHFFFAOYSA-N
XLogP2.07
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Fluorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162117
1-(2-Chloro-phenyl)-5-pyridin-3-ylmethyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 649245
1-Phenyl-5-[(pyridin-2-YL)methyl]-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3239866
3-(4-Chlorophenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200015
5-(4-chlorophenyl)-6-methyl-1-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442434
3-(4-Bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162120
8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155521773
5-(4-chlorophenyl)-6-methyl-1-(pyrimidin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442435
N-(3-Chlorophenyl)-5-(pyridin-4-ylmethylamino)-1H-1,2,3-triazole-4-carboxamide
CID 44564689
3-(3-Methylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162123
3-(3-Fluorophenyl)-6-(pyridin-3-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162115
5-(4-chlorophenyl)-6-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442433

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (CID 7162118) is 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UTABJJBDVVCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O/c17-11-4-6-13(7-5-11)23-15-14(20-21-23)16(24)22(10-19-15)9-12-3-1-2-8-18-12/h1-8,10H,9H2.
What are the key properties of 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 338.76 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7162118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).