3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride

C11H8Cl2FN5O — CID 168911128

IUPAC3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride
SMILESCl.O=c1c2nn(Cc3ccccc3F)cc2nnn1Cl
InChIInChI=1S/C11H7ClFN5O.ClH/c12-18-11(19)10-9(14-16-18)6-17(15-10)5-7-3-1-2-4-8(7)13;/h1-4,6H,5H2;1H
InChIKeyDAASSFAGKPZZDX-UHFFFAOYSA-N
MW316.12 g/mol
LogP1.60
Rot. Bonds2

About 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride

3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride (PubChem CID 168911128) has the molecular formula C11H8Cl2FN5O and a molecular weight of 316.12 g/mol. Its IUPAC name is 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride
PubChem CID168911128
Molecular FormulaC11H8Cl2FN5O
Molecular Weight316.12 g/mol
Exact Mass315.01
IUPAC Name3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride
SMILESCl.O=c1c2nn(Cc3ccccc3F)cc2nnn1Cl
InChIInChI=1S/C11H7ClFN5O.ClH/c12-18-11(19)10-9(14-16-18)6-17(15-10)5-7-3-1-2-4-8(7)13;/h1-4,6H,5H2;1H
InChIKeyDAASSFAGKPZZDX-UHFFFAOYSA-N
XLogP1.60
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937430
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
7-chloro-6-[(2-fluorophenyl)methyl]-3-(oxetan-3-yl)pyrazolo[4,3-d]triazin-4-one
CID 168911284
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
5,6-dichloro-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 114583259
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31584091
7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one
CID 168911108
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride?
The IUPAC name of 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride (CID 168911128) is 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride.
What is the SMILES notation for 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride?
The canonical SMILES for 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride is Cl.O=c1c2nn(Cc3ccccc3F)cc2nnn1Cl.
What is the InChIKey of 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride?
The InChIKey is DAASSFAGKPZZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN5O.ClH/c12-18-11(19)10-9(14-16-18)6-17(15-10)5-7-3-1-2-4-8(7)13;/h1-4,6H,5H2;1H.
What are the key properties of 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride?
3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride has a molecular weight of 316.12 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride is sourced from PubChem (CID 168911128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).