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

C16H11BrN6O — CID 7162120

IUPAC3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1
InChIInChI=1S/C16H11BrN6O/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
InChIKeyNNIIWQQVJQATFA-UHFFFAOYSA-N
MW383.21 g/mol
LogP2.18
Rot. Bonds3

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

3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7162120) has the molecular formula C16H11BrN6O and a molecular weight of 383.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7162120
Molecular FormulaC16H11BrN6O
Molecular Weight383.21 g/mol
Exact Mass382.02
IUPAC Name3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1
InChIInChI=1S/C16H11BrN6O/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
InChIKeyNNIIWQQVJQATFA-UHFFFAOYSA-N
XLogP2.18
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.18
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
3-(4-Chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162118
1-Phenyl-5-[(pyridin-2-YL)methyl]-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3239866
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-(5-Bromo-2-pyridinyl)-6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 23824719
3-(4-Bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
N-(4-Bromophenyl)-2-[3-(4-fluorophenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL]acetamide
CID 20869600
3-methyl-6-(pyridin-2-ylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 25793399
3-ethyl-6-[(pyridin-2-yl)methyl]-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 25793465
N-(3-bromo-2-pyridinyl)-2H-triazole-4-carboxamide
CID 71980088
N-(3-bromo-2-pyridinyl)-N,5-dimethylpyrazine-2-carboxamide
CID 75503415

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (CID 7162120) is 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NNIIWQQVJQATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O/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-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 383.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).