2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one

C8H14N4O — CID 114692044

IUPAC2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cnnn1C
InChIInChI=1S/C8H14N4O/c1-3-6(4-9)8(13)7-5-10-11-12(7)2/h5-6H,3-4,9H2,1-2H3
InChIKeyLAZQSFPNUGJWAH-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.02
Rot. Bonds4

About 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one

2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one (PubChem CID 114692044) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one
PubChem CID114692044
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cnnn1C
InChIInChI=1S/C8H14N4O/c1-3-6(4-9)8(13)7-5-10-11-12(7)2/h5-6H,3-4,9H2,1-2H3
InChIKeyLAZQSFPNUGJWAH-UHFFFAOYSA-N
XLogP-0.02
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one (CID 114692044) is 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one is CCC(CN)C(=O)c1cnnn1C.
What is the InChIKey of 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one?
The InChIKey is LAZQSFPNUGJWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-3-6(4-9)8(13)7-5-10-11-12(7)2/h5-6H,3-4,9H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one?
2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one has a molecular weight of 182.23 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 114692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).