acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform

C17H21F3N4O — CID 145084247

IUPACacetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform
SMILESC#C.C#C.CCNC(=O)c1ccc2c(n1)NC1CCN2C1.FC(F)F
InChIInChI=1S/C12H16N4O.2C2H2.CHF3/c1-2-13-12(17)9-3-4-10-11(15-9)14-8-5-6-16(10)7-8;2*1-2;2-1(3)4/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,15);2*1-2H;1H
InChIKeyGYBQJZZULZPUAH-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.51
Rot. Bonds2

About acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform

acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform (PubChem CID 145084247) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform.

Molecular Properties

Compound Nameacetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform
PubChem CID145084247
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Nameacetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform
SMILESC#C.C#C.CCNC(=O)c1ccc2c(n1)NC1CCN2C1.FC(F)F
InChIInChI=1S/C12H16N4O.2C2H2.CHF3/c1-2-13-12(17)9-3-4-10-11(15-9)14-8-5-6-16(10)7-8;2*1-2;2-1(3)4/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,15);2*1-2H;1H
InChIKeyGYBQJZZULZPUAH-UHFFFAOYSA-N
XLogP2.51
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-methyl-N-propyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084151
5-N-ethyl-8-N-(1,2-thiazol-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 145084161
6-methyl-5-(3-methylpyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 145083981
(2S,6S)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359088
(2R,6R)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359149
N-(2-hydroxyethyl)-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084287
N-ethyl-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 113254513
N-ethyl-6-[3-(methylamino)pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 113282123
1-[2-(ethylcarbamoyl)-4-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63032016
(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
CID 158115218
N-(2,2-difluoroethyl)-6-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-2-carboxamide
CID 169148875
4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
CID 145083963

Frequently Asked Questions

What is the IUPAC name of acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform?
The IUPAC name of acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform (CID 145084247) is acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform.
What is the SMILES notation for acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform?
The canonical SMILES for acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform is C#C.C#C.CCNC(=O)c1ccc2c(n1)NC1CCN2C1.FC(F)F.
What is the InChIKey of acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform?
The InChIKey is GYBQJZZULZPUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.2C2H2.CHF3/c1-2-13-12(17)9-3-4-10-11(15-9)14-8-5-6-16(10)7-8;2*1-2;2-1(3)4/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,15);2*1-2H;1H.
What are the key properties of acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform?
acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform has a molecular weight of 354.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform is sourced from PubChem (CID 145084247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).