(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride

C9H13ClF3N5O2 — CID 120917748

IUPAC(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C9H12F3N5O2.ClH/c1-4-5(13-2-3-19-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5+;/m1./s1
InChIKeyWRGQNYVLLZNJGN-JBUOLDKXSA-N
MW315.68 g/mol
LogP0.56
Rot. Bonds2

About (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120917748) has the molecular formula C9H13ClF3N5O2 and a molecular weight of 315.68 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride
PubChem CID120917748
Molecular FormulaC9H13ClF3N5O2
Molecular Weight315.68 g/mol
Exact Mass315.07
IUPAC Name(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C9H12F3N5O2.ClH/c1-4-5(13-2-3-19-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5+;/m1./s1
InChIKeyWRGQNYVLLZNJGN-JBUOLDKXSA-N
XLogP0.56
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride (CID 120917748) is (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is WRGQNYVLLZNJGN-JBUOLDKXSA-N. The full InChI is InChI=1S/C9H12F3N5O2.ClH/c1-4-5(13-2-3-19-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 315.68 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120917748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).