3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide

C9H17N5O — CID 106221461

IUPAC3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
SMILESCC(Cn1cc(CCCN)nn1)C(N)=O
InChIInChI=1S/C9H17N5O/c1-7(9(11)15)5-14-6-8(12-13-14)3-2-4-10/h6-7H,2-5,10H2,1H3,(H2,11,15)
InChIKeyAXOQAAPPLZQIKK-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.71
Rot. Bonds6

About 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide

3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide (PubChem CID 106221461) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
PubChem CID106221461
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
SMILESCC(Cn1cc(CCCN)nn1)C(N)=O
InChIInChI=1S/C9H17N5O/c1-7(9(11)15)5-14-6-8(12-13-14)3-2-4-10/h6-7H,2-5,10H2,1H3,(H2,11,15)
InChIKeyAXOQAAPPLZQIKK-UHFFFAOYSA-N
XLogP-0.71
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
3-[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220819
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
3-[1-(2-propan-2-yloxyethyl)triazol-4-yl]propan-1-amine
CID 106221129
1-(4-acetylpiperazin-1-yl)-2-[4-(3-aminopropyl)triazol-1-yl]ethanone
CID 106221205
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide?
The IUPAC name of 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide (CID 106221461) is 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide?
The canonical SMILES for 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide is CC(Cn1cc(CCCN)nn1)C(N)=O.
What is the InChIKey of 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide?
The InChIKey is AXOQAAPPLZQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-7(9(11)15)5-14-6-8(12-13-14)3-2-4-10/h6-7H,2-5,10H2,1H3,(H2,11,15).
What are the key properties of 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide?
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide has a molecular weight of 211.27 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 106221461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).