1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H20N4O — CID 116584681

IUPAC1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCCCC1CN
InChIInChI=1S/C12H20N4O/c1-16-12(14-8-15-16)6-11(17)10-5-3-2-4-9(10)7-13/h8-10H,2-7,13H2,1H3
InChIKeyILWRSZFXBAAPGQ-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.69
Rot. Bonds4

About 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116584681) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116584681
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCCCC1CN
InChIInChI=1S/C12H20N4O/c1-16-12(14-8-15-16)6-11(17)10-5-3-2-4-9(10)7-13/h8-10H,2-7,13H2,1H3
InChIKeyILWRSZFXBAAPGQ-UHFFFAOYSA-N
XLogP0.69
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 116584681) is 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)C1CCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is ILWRSZFXBAAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-16-12(14-8-15-16)6-11(17)10-5-3-2-4-9(10)7-13/h8-10H,2-7,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 236.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116584681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).