(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone

C14H18N4O — CID 139028520

IUPAC(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC2CC(=C2CC2)C3)nn1
InChIInChI=1S/C14H18N4O/c1-17-8-13(15-16-17)14(19)18-11-4-5-12(18)7-10(6-11)9-2-3-9/h8,11-12H,2-7H2,1H3
InChIKeyXCPQSNWVVUVGBQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.67
Rot. Bonds1

About (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone

(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone (PubChem CID 139028520) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
PubChem CID139028520
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC2CC(=C2CC2)C3)nn1
InChIInChI=1S/C14H18N4O/c1-17-8-13(15-16-17)14(19)18-11-4-5-12(18)7-10(6-11)9-2-3-9/h8,11-12H,2-7H2,1H3
InChIKeyXCPQSNWVVUVGBQ-UHFFFAOYSA-N
XLogP1.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 130521214
[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 139028979
(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(6-methoxy-3-pyridinyl)methanone
CID 126855379
(1-methyltriazol-4-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110436935
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129270615
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
CID 130802994
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone?
The IUPAC name of (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone (CID 139028520) is (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2C3CCC2CC(=C2CC2)C3)nn1.
What is the InChIKey of (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone?
The InChIKey is XCPQSNWVVUVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-8-13(15-16-17)14(19)18-11-4-5-12(18)7-10(6-11)9-2-3-9/h8,11-12H,2-7H2,1H3.
What are the key properties of (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone?
(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone has a molecular weight of 258.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 139028520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).