(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride

C17H22ClF3N4O — CID 155940957

IUPAC(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1C[C@@H](c2nc(-c3ccccc3)nn2CC(F)(F)F)CC[C@@H]1N.Cl
InChIInChI=1S/C17H21F3N4O.ClH/c1-25-14-9-12(7-8-13(14)21)16-22-15(11-5-3-2-4-6-11)23-24(16)10-17(18,19)20;/h2-6,12-14H,7-10,21H2,1H3;1H/t12-,13-,14-;/m0./s1
InChIKeyWHAALQGYYGDOBC-JKBZPBJLSA-N
MW390.84 g/mol
LogP3.54
Rot. Bonds4

About (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride

(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride (PubChem CID 155940957) has the molecular formula C17H22ClF3N4O and a molecular weight of 390.84 g/mol. Its IUPAC name is (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
PubChem CID155940957
Molecular FormulaC17H22ClF3N4O
Molecular Weight390.84 g/mol
Exact Mass390.14
IUPAC Name(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1C[C@@H](c2nc(-c3ccccc3)nn2CC(F)(F)F)CC[C@@H]1N.Cl
InChIInChI=1S/C17H21F3N4O.ClH/c1-25-14-9-12(7-8-13(14)21)16-22-15(11-5-3-2-4-6-11)23-24(16)10-17(18,19)20;/h2-6,12-14H,7-10,21H2,1H3;1H/t12-,13-,14-;/m0./s1
InChIKeyWHAALQGYYGDOBC-JKBZPBJLSA-N
XLogP3.54
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride?
The IUPAC name of (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride (CID 155940957) is (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride is CO[C@H]1C[C@@H](c2nc(-c3ccccc3)nn2CC(F)(F)F)CC[C@@H]1N.Cl.
What is the InChIKey of (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride?
The InChIKey is WHAALQGYYGDOBC-JKBZPBJLSA-N. The full InChI is InChI=1S/C17H21F3N4O.ClH/c1-25-14-9-12(7-8-13(14)21)16-22-15(11-5-3-2-4-6-11)23-24(16)10-17(18,19)20;/h2-6,12-14H,7-10,21H2,1H3;1H/t12-,13-,14-;/m0./s1.
What are the key properties of (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride?
(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride has a molecular weight of 390.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 155940957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).