(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

C15H21F3N4O — CID 128903679

IUPAC(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCCn1nc(C)nc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-3-22-14(19-8(2)21-22)20-13(23)11-9-4-6-10(7-5-9)12(11)15(16,17)18/h9-12H,3-7H2,1-2H3,(H,19,20,21,23)/t9?,10?,11-,12-/m0/s1
InChIKeyHTWMZJGOHSCJBP-QQFIATSDSA-N
MW330.35 g/mol
LogP3.16
Rot. Bonds3

About (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 128903679) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
PubChem CID128903679
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCCn1nc(C)nc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-3-22-14(19-8(2)21-22)20-13(23)11-9-4-6-10(7-5-9)12(11)15(16,17)18/h9-12H,3-7H2,1-2H3,(H,19,20,21,23)/t9?,10?,11-,12-/m0/s1
InChIKeyHTWMZJGOHSCJBP-QQFIATSDSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (CID 128903679) is (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is CCn1nc(C)nc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is HTWMZJGOHSCJBP-QQFIATSDSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-3-22-14(19-8(2)21-22)20-13(23)11-9-4-6-10(7-5-9)12(11)15(16,17)18/h9-12H,3-7H2,1-2H3,(H,19,20,21,23)/t9?,10?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 128903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).