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

C13H14F3N5O — CID 164637217

IUPAC(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
SMILESCc1nc([C@@H]2CN(c3ccnc(C(F)(F)F)c3)CCO2)n[nH]1
InChIInChI=1S/C13H14F3N5O/c1-8-18-12(20-19-8)10-7-21(4-5-22-10)9-2-3-17-11(6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,18,19,20)/t10-/m0/s1
InChIKeyNTXYRLIHANOHIF-JTQLQIEISA-N
MW313.28 g/mol
LogP2.10
Rot. Bonds2

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

(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine (PubChem CID 164637217) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine.

Molecular Properties

Compound Name(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
PubChem CID164637217
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
SMILESCc1nc([C@@H]2CN(c3ccnc(C(F)(F)F)c3)CCO2)n[nH]1
InChIInChI=1S/C13H14F3N5O/c1-8-18-12(20-19-8)10-7-21(4-5-22-10)9-2-3-17-11(6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,18,19,20)/t10-/m0/s1
InChIKeyNTXYRLIHANOHIF-JTQLQIEISA-N
XLogP2.10
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine?
The IUPAC name of (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine (CID 164637217) is (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine.
What is the SMILES notation for (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine?
The canonical SMILES for (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine is Cc1nc([C@@H]2CN(c3ccnc(C(F)(F)F)c3)CCO2)n[nH]1.
What is the InChIKey of (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine?
The InChIKey is NTXYRLIHANOHIF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-8-18-12(20-19-8)10-7-21(4-5-22-10)9-2-3-17-11(6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine?
(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine has a molecular weight of 313.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine is sourced from PubChem (CID 164637217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).