(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride

C17H14ClFN6O — CID 136623818

IUPAC(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride
SMILESC/C(=N\O)c1ccc2nnn(Cc3cc4cccnc4cc3F)c2n1.Cl
InChIInChI=1S/C17H13FN6O.ClH/c1-10(22-25)14-4-5-15-17(20-14)24(23-21-15)9-12-7-11-3-2-6-19-16(11)8-13(12)18;/h2-8,25H,9H2,1H3;1H/b22-10+;
InChIKeyVRIWGOIUDMSOLM-UAONINCZSA-N
MW372.79 g/mol
LogP3.18
Rot. Bonds3

About (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride

(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride (PubChem CID 136623818) has the molecular formula C17H14ClFN6O and a molecular weight of 372.79 g/mol. Its IUPAC name is (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride
PubChem CID136623818
Molecular FormulaC17H14ClFN6O
Molecular Weight372.79 g/mol
Exact Mass372.09
IUPAC Name(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride
SMILESC/C(=N\O)c1ccc2nnn(Cc3cc4cccnc4cc3F)c2n1.Cl
InChIInChI=1S/C17H13FN6O.ClH/c1-10(22-25)14-4-5-15-17(20-14)24(23-21-15)9-12-7-11-3-2-6-19-16(11)8-13(12)18;/h2-8,25H,9H2,1H3;1H/b22-10+;
InChIKeyVRIWGOIUDMSOLM-UAONINCZSA-N
XLogP3.18
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol
CID 86652016
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide
CID 71699929
1-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]imidazolidin-2-one
CID 122196921
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-4-carboxamide
CID 50915994
N-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-4-carboxamide
CID 131730740
3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridine-5-carboxamide
CID 151275107
2-fluoro-4-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethoxy)benzamide
CID 71766032
ethane;6-ethyl-7-fluoroquinoline
CID 142320503
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylidenehydrazine
CID 78153634
2,6-difluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353659
sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride
CID 158448570
6-[[5-(3-fluorophenyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670606

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride?
The IUPAC name of (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride (CID 136623818) is (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride?
The canonical SMILES for (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride is C/C(=N\O)c1ccc2nnn(Cc3cc4cccnc4cc3F)c2n1.Cl.
What is the InChIKey of (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride?
The InChIKey is VRIWGOIUDMSOLM-UAONINCZSA-N. The full InChI is InChI=1S/C17H13FN6O.ClH/c1-10(22-25)14-4-5-15-17(20-14)24(23-21-15)9-12-7-11-3-2-6-19-16(11)8-13(12)18;/h2-8,25H,9H2,1H3;1H/b22-10+;.
What are the key properties of (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride?
(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride has a molecular weight of 372.79 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 136623818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).