N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C18H12BrFN6O2 — CID 20869600

IUPACN-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrFN6O2/c19-11-1-5-13(6-2-11)22-15(27)9-25-10-21-17-16(18(25)28)23-24-26(17)14-7-3-12(20)4-8-14/h1-8,10H,9H2,(H,22,27)
InChIKeyMRYRMXUMIOCOHT-UHFFFAOYSA-N
MW443.24 g/mol
LogP2.52
Rot. Bonds4

About N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869600) has the molecular formula C18H12BrFN6O2 and a molecular weight of 443.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869600
Molecular FormulaC18H12BrFN6O2
Molecular Weight443.24 g/mol
Exact Mass442.02
IUPAC NameN-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrFN6O2/c19-11-1-5-13(6-2-11)22-15(27)9-25-10-21-17-16(18(25)28)23-24-26(17)14-7-3-12(20)4-8-14/h1-8,10H,9H2,(H,22,27)
InChIKeyMRYRMXUMIOCOHT-UHFFFAOYSA-N
XLogP2.52
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869586
2-(7-keto-3-phenyl-triazolo[4,5-d]pyrimidin-6-yl)-N-phenethyl-acetamide
CID 5310342
N-(3-Fluorophenyl)-2-{3-[(4-fluorophenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL}acetamide
CID 16195636
3-(4-Bromophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162120
2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)-N-phenylacetamide
CID 7111103
N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111151
3-(4-Fluorophenyl)-6-[2-oxo-2-(1-pyrrolidinyl)ethyl]-7-triazolo[4,5-d]pyrimidinone
CID 3242854
5-amino-N-(4-bromophenyl)-1-{2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 20923828
2-[3-(3-Fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200008
N-(4-bromo-2-fluorophenyl)-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide
CID 2405979
3-(4-Fluorophenyl)-6-[(2E)-3-phenylprop-2-EN-1-YL]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 20869579
N-cyclopentyl-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111143

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869600) is N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is MRYRMXUMIOCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN6O2/c19-11-1-5-13(6-2-11)22-15(27)9-25-10-21-17-16(18(25)28)23-24-26(17)14-7-3-12(20)4-8-14/h1-8,10H,9H2,(H,22,27).
What are the key properties of N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 443.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).