5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H14FN5O2 — CID 94674166

IUPAC5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc3n[nH]c(=O)n23)cc1F
InChIInChI=1S/C18H14FN5O2/c1-26-15-8-7-12(9-13(15)19)20-17-21-14(11-5-3-2-4-6-11)10-16-22-23-18(25)24(16)17/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyXZRUWTOUQYOPNE-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.98
Rot. Bonds4

About 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674166) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674166
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc3n[nH]c(=O)n23)cc1F
InChIInChI=1S/C18H14FN5O2/c1-26-15-8-7-12(9-13(15)19)20-17-21-14(11-5-3-2-4-6-11)10-16-22-23-18(25)24(16)17/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyXZRUWTOUQYOPNE-UHFFFAOYSA-N
XLogP2.98
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-(4-chloro-3-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674160
5-(3-chloro-4-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674226
5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674152
5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674176
5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674182
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)quinolin-4-amine
CID 11717826
N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine
CID 11610506
4-N-(3-fluoro-4-methoxyphenyl)-1H-pyrazole-4,5-diamine
CID 82236271
7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281794
4-(3-fluoro-4-methoxyanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143457
N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 55868418
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674166) is 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1ccc(Nc2nc(-c3ccccc3)cc3n[nH]c(=O)n23)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XZRUWTOUQYOPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-26-15-8-7-12(9-13(15)19)20-17-21-14(11-5-3-2-4-6-11)10-16-22-23-18(25)24(16)17/h2-10H,1H3,(H,20,21)(H,23,25).
What are the key properties of 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 351.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).