2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide

C12H23N5O — CID 106229119

IUPAC2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCCCC(N)c1cn(CC(=O)N(C)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-5-6-10(13)11-7-17(15-14-11)8-12(18)16(4)9(2)3/h7,9-10H,5-6,8,13H2,1-4H3
InChIKeyBKYQOYNNICLUEM-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.94
Rot. Bonds6

About 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide

2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 106229119) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
PubChem CID106229119
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCCCC(N)c1cn(CC(=O)N(C)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-5-6-10(13)11-7-17(15-14-11)8-12(18)16(4)9(2)3/h7,9-10H,5-6,8,13H2,1-4H3
InChIKeyBKYQOYNNICLUEM-UHFFFAOYSA-N
XLogP0.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(diethoxymethyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 66214550
2-[4-(1-aminobutyl)triazol-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 106228683
3-[4-(1-aminobutyl)triazol-1-yl]-N-methylpropanamide
CID 106228612
1-[1-(4-methylpentyl)triazol-4-yl]butan-1-amine
CID 106228916
1-(1-pentyltriazol-4-yl)butan-1-amine
CID 106228799
2-[4-(1-aminobutyl)triazol-1-yl]-N-phenylacetamide
CID 106229529
2-[4-(1-aminobutyl)triazol-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 106229672
2-[4-(1-aminobutyl)triazol-1-yl]-N-cyclohexylacetamide
CID 106228975
2-[4-(1-aminobutyl)triazol-1-yl]-N,N-diethylpropanamide
CID 106228668
2-[3-(1-aminobutyl)pyrrol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 79110021
2-[4-(1-hydroxyethyl)triazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 81445204
N,N-dibutyl-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80742430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide (CID 106229119) is 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide is CCCC(N)c1cn(CC(=O)N(C)C(C)C)nn1.
What is the InChIKey of 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is BKYQOYNNICLUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-5-6-10(13)11-7-17(15-14-11)8-12(18)16(4)9(2)3/h7,9-10H,5-6,8,13H2,1-4H3.
What are the key properties of 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide?
2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 253.35 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminobutyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 106229119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).