N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H16F3N7O — CID 129006308

IUPACN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C15H16F3N7O/c1-24-7-6-19-13(24)12-9(3-2-8-26-12)20-10-4-5-11-21-22-14(15(16,17)18)25(11)23-10/h4-7,9,12H,2-3,8H2,1H3,(H,20,23)/t9-,12-/m0/s1
InChIKeyBQHNDBNLBWIDAR-CABZTGNLSA-N
MW367.34 g/mol
LogP2.21
Rot. Bonds3

About N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 129006308) has the molecular formula C15H16F3N7O and a molecular weight of 367.34 g/mol. Its IUPAC name is N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID129006308
Molecular FormulaC15H16F3N7O
Molecular Weight367.34 g/mol
Exact Mass367.14
IUPAC NameN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C15H16F3N7O/c1-24-7-6-19-13(24)12-9(3-2-8-26-12)20-10-4-5-11-21-22-14(15(16,17)18)25(11)23-10/h4-7,9,12H,2-3,8H2,1H3,(H,20,23)/t9-,12-/m0/s1
InChIKeyBQHNDBNLBWIDAR-CABZTGNLSA-N
XLogP2.21
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 129006308) is N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BQHNDBNLBWIDAR-CABZTGNLSA-N. The full InChI is InChI=1S/C15H16F3N7O/c1-24-7-6-19-13(24)12-9(3-2-8-26-12)20-10-4-5-11-21-22-14(15(16,17)18)25(11)23-10/h4-7,9,12H,2-3,8H2,1H3,(H,20,23)/t9-,12-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 367.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 129006308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).