1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one

C13H19N3O — CID 107062863

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CC2CC3CCC2C3)nn1
InChIInChI=1S/C13H19N3O/c1-16-8-12(14-15-16)7-13(17)6-11-5-9-2-3-10(11)4-9/h8-11H,2-7H2,1H3
InChIKeyXPCFTAASNDOCPL-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.75
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107062863) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107062863
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CC2CC3CCC2C3)nn1
InChIInChI=1S/C13H19N3O/c1-16-8-12(14-15-16)7-13(17)6-11-5-9-2-3-10(11)4-9/h8-11H,2-7H2,1H3
InChIKeyXPCFTAASNDOCPL-UHFFFAOYSA-N
XLogP1.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 114965405
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 104592748
1-(2-bicyclo[2.2.1]heptanyl)-3-quinolin-2-ylpropan-2-one
CID 43118501
4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107063124
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 79558422
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
2-(2-bicyclo[2.2.1]heptanyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19292382
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 107062450
1-(1-aminocyclohexyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107061763

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one (CID 107062863) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)CC2CC3CCC2C3)nn1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is XPCFTAASNDOCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16-8-12(14-15-16)7-13(17)6-11-5-9-2-3-10(11)4-9/h8-11H,2-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107062863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).