2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C18H16ClFN4O — CID 134790733

IUPAC2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(Cl)cc2)nc2n1CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H16ClFN4O/c19-14-3-7-16(8-4-14)24-18(25)23-10-9-22(12-17(23)21-24)11-13-1-5-15(20)6-2-13/h1-8H,9-12H2
InChIKeyHVGROROFJJOYIB-UHFFFAOYSA-N
MW358.80 g/mol
LogP2.84
Rot. Bonds3

About 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134790733) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134790733
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(Cl)cc2)nc2n1CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H16ClFN4O/c19-14-3-7-16(8-4-14)24-18(25)23-10-9-22(12-17(23)21-24)11-13-1-5-15(20)6-2-13/h1-8H,9-12H2
InChIKeyHVGROROFJJOYIB-UHFFFAOYSA-N
XLogP2.84
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-2-fluoro-5-phenylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76316594
2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299385
2-[[4-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 168272182
8-Amino-6-(3-chlorophenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 168274773
2-[[4-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 168279625
2-[[4-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 168284840
4-chloro trazodone isomer
CID 71314821
7-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134787731
7-benzyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788548
2-(4-chlorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789010
2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789089
3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134791834

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134790733) is 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(-c2ccc(Cl)cc2)nc2n1CCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HVGROROFJJOYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-14-3-7-16(8-4-14)24-18(25)23-10-9-22(12-17(23)21-24)11-13-1-5-15(20)6-2-13/h1-8H,9-12H2.
What are the key properties of 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 358.80 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134790733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).