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

C19H16FN5O — CID 94674182

IUPAC5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H16FN5O/c1-12-3-2-4-14(9-12)16-10-17-23-24-19(26)25(17)18(22-16)21-11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,22)(H,24,26)
InChIKeyGAHHFUBLWWHBSY-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.14
Rot. Bonds4

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

5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674182) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674182
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H16FN5O/c1-12-3-2-4-14(9-12)16-10-17-23-24-19(26)25(17)18(22-16)21-11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,22)(H,24,26)
InChIKeyGAHHFUBLWWHBSY-UHFFFAOYSA-N
XLogP3.14
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674183
5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674176
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
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840038
7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277079
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-amine
CID 18824916
5-methyl-7-(pyridin-3-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281597
2-(4-fluoro-2-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741229
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
5-phenyl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076766

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674182) is 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cccc(-c2cc3n[nH]c(=O)n3c(NCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GAHHFUBLWWHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-12-3-2-4-14(9-12)16-10-17-23-24-19(26)25(17)18(22-16)21-11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,22)(H,24,26).
What are the key properties of 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-[(4-fluorophenyl)methylamino]-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 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).