5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine

C16H14Cl2FN5O — CID 176688868

IUPAC5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESF[C@@H]1COCC[C@@H]1Nc1ncc2c(Cl)nc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C16H14Cl2FN5O/c17-10-3-1-9(2-4-10)15-22-14(18)13-7-20-16(23-24(13)15)21-12-5-6-25-8-11(12)19/h1-4,7,11-12H,5-6,8H2,(H,21,23)/t11-,12+/m1/s1
InChIKeyJNOFDQHNQOZHTF-NEPJUHHUSA-N
MW382.23 g/mol
LogP3.64
Rot. Bonds3

About 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine

5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 176688868) has the molecular formula C16H14Cl2FN5O and a molecular weight of 382.23 g/mol. Its IUPAC name is 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID176688868
Molecular FormulaC16H14Cl2FN5O
Molecular Weight382.23 g/mol
Exact Mass381.06
IUPAC Name5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESF[C@@H]1COCC[C@@H]1Nc1ncc2c(Cl)nc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C16H14Cl2FN5O/c17-10-3-1-9(2-4-10)15-22-14(18)13-7-20-16(23-24(13)15)21-12-5-6-25-8-11(12)19/h1-4,7,11-12H,5-6,8H2,(H,21,23)/t11-,12+/m1/s1
InChIKeyJNOFDQHNQOZHTF-NEPJUHHUSA-N
XLogP3.64
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688837
6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063036
5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 176688660
6-bromo-7-(5-tert-butyl-2-pyridinyl)-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170062694
7-(1-bicyclo[1.1.1]pentanyl)-5-chloro-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688912
7-(1-bicyclo[2.2.2]octanyl)-5-chloro-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688864
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
5-chloro-7-(3-fluoro-3-methylbutan-2-yl)-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688943
2-(4-chlorophenyl)-N-(3-fluorooxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 166402366
(3S,4R)-4-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
5-chloro-7-(1-cyclopentylethyl)-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688832

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine (CID 176688868) is 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine is F[C@@H]1COCC[C@@H]1Nc1ncc2c(Cl)nc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is JNOFDQHNQOZHTF-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H14Cl2FN5O/c17-10-3-1-9(2-4-10)15-22-14(18)13-7-20-16(23-24(13)15)21-12-5-6-25-8-11(12)19/h1-4,7,11-12H,5-6,8H2,(H,21,23)/t11-,12+/m1/s1.
What are the key properties of 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine?
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 382.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176688868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).