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

C9H12F3N5O2 — CID 120917749

IUPAC(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O2/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)/t4-,5+/m1/s1
InChIKeyHFIKVXKEYFWYKJ-UHNVWZDZSA-N
MW279.22 g/mol
LogP0.14
Rot. Bonds2

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

(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide (PubChem CID 120917749) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide
PubChem CID120917749
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O2/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)/t4-,5+/m1/s1
InChIKeyHFIKVXKEYFWYKJ-UHNVWZDZSA-N
XLogP0.14
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.14
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?
The IUPAC name of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide (CID 120917749) is (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide?
The InChIKey is HFIKVXKEYFWYKJ-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H12F3N5O2/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)/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?
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide has a molecular weight of 279.22 g/mol, XLogP of 0.14, 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 is sourced from PubChem (CID 120917749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).