(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine

C13H21F3N4O — CID 154765288

IUPAC(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine
SMILESCC(C)Cc1nnc(N2CCO[C@H](C(F)(F)F)[C@@H]2C)n1C
InChIInChI=1S/C13H21F3N4O/c1-8(2)7-10-17-18-12(19(10)4)20-5-6-21-11(9(20)3)13(14,15)16/h8-9,11H,5-7H2,1-4H3/t9-,11-/m0/s1
InChIKeyICTZRYFJSVSBSK-ONGXEEELSA-N
MW306.33 g/mol
LogP2.17
Rot. Bonds3

About (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine

(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine (PubChem CID 154765288) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine
PubChem CID154765288
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine
SMILESCC(C)Cc1nnc(N2CCO[C@H](C(F)(F)F)[C@@H]2C)n1C
InChIInChI=1S/C13H21F3N4O/c1-8(2)7-10-17-18-12(19(10)4)20-5-6-21-11(9(20)3)13(14,15)16/h8-9,11H,5-7H2,1-4H3/t9-,11-/m0/s1
InChIKeyICTZRYFJSVSBSK-ONGXEEELSA-N
XLogP2.17
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 72141688
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
N,N-dimethyl-1-[4-methyl-5-[(2R)-2-propan-2-ylmorpholin-4-yl]-1,2,4-triazol-3-yl]methanamine
CID 164636521
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
CID 164637436
4-[4-[5-Methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 72855250
4-{[5-(1,4-dioxan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
CID 72893292
cis-3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91766313
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 95750736
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 95750737
4-[[5-[(2R)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 97444737
4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 97444738
8-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 103217891

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine?
The IUPAC name of (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine (CID 154765288) is (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine.
What is the SMILES notation for (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine?
The canonical SMILES for (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine is CC(C)Cc1nnc(N2CCO[C@H](C(F)(F)F)[C@@H]2C)n1C.
What is the InChIKey of (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine?
The InChIKey is ICTZRYFJSVSBSK-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-8(2)7-10-17-18-12(19(10)4)20-5-6-21-11(9(20)3)13(14,15)16/h8-9,11H,5-7H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine?
(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine has a molecular weight of 306.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine is sourced from PubChem (CID 154765288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).