3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one

C12H22N4O — CID 114692341

IUPAC3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one
SMILESCCCn1nncc1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C12H22N4O/c1-5-6-16-9(8-14-15-16)10(17)7-11(13)12(2,3)4/h8,11H,5-7,13H2,1-4H3
InChIKeyVODSFLMSBVXSLQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.63
Rot. Bonds5

About 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one

3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one (PubChem CID 114692341) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one
PubChem CID114692341
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one
SMILESCCCn1nncc1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C12H22N4O/c1-5-6-16-9(8-14-15-16)10(17)7-11(13)12(2,3)4/h8,11H,5-7,13H2,1-4H3
InChIKeyVODSFLMSBVXSLQ-UHFFFAOYSA-N
XLogP1.63
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one?
The IUPAC name of 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one (CID 114692341) is 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one.
What is the SMILES notation for 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one?
The canonical SMILES for 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one is CCCn1nncc1C(=O)CC(N)C(C)(C)C.
What is the InChIKey of 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one?
The InChIKey is VODSFLMSBVXSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-5-6-16-9(8-14-15-16)10(17)7-11(13)12(2,3)4/h8,11H,5-7,13H2,1-4H3.
What are the key properties of 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one?
3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one is sourced from PubChem (CID 114692341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).