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

C19H16FN5O — CID 94674183

IUPAC5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cc(F)ccc3C)n2)c1
InChIInChI=1S/C19H16FN5O/c1-11-4-3-5-13(8-11)16-10-17-23-24-19(26)25(17)18(22-16)21-15-9-14(20)7-6-12(15)2/h3-10H,1-2H3,(H,21,22)(H,24,26)
InChIKeyULYLYMBEZCCLFV-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.58
Rot. Bonds3

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

5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674183) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674183
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cc(F)ccc3C)n2)c1
InChIInChI=1S/C19H16FN5O/c1-11-4-3-5-13(8-11)16-10-17-23-24-19(26)25(17)18(22-16)21-15-9-14(20)7-6-12(15)2/h3-10H,1-2H3,(H,21,22)(H,24,26)
InChIKeyULYLYMBEZCCLFV-UHFFFAOYSA-N
XLogP3.58
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674152
5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076789
5-(4-chloro-3-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674160
2-(4-fluoro-2-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741229
4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741236
2-(2-fluoro-4-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741245
N-tert-butyl-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42758503
N-(5-fluoro-2-methylphenyl)-3-methylbenzamide
CID 4522552
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
5,8-dimethyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69456074

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674183) is 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cc(F)ccc3C)n2)c1.
What is the InChIKey of 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ULYLYMBEZCCLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-11-4-3-5-13(8-11)16-10-17-23-24-19(26)25(17)18(22-16)21-15-9-14(20)7-6-12(15)2/h3-10H,1-2H3,(H,21,22)(H,24,26).
What are the key properties of 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 349.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).