2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide

C12H24N6O — CID 115459734

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide
SMILESCCCN(CCN(C)C)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H24N6O/c1-4-5-17(7-6-16(2)3)12(19)10-18-9-11(8-13)14-15-18/h9H,4-8,10,13H2,1-3H3
InChIKeyBKEXEBUXZHCECQ-UHFFFAOYSA-N
MW268.37 g/mol
LogP-0.46
Rot. Bonds8

About 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide (PubChem CID 115459734) has the molecular formula C12H24N6O and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide
PubChem CID115459734
Molecular FormulaC12H24N6O
Molecular Weight268.37 g/mol
Exact Mass268.20
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide
SMILESCCCN(CCN(C)C)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H24N6O/c1-4-5-17(7-6-16(2)3)12(19)10-18-9-11(8-13)14-15-18/h9H,4-8,10,13H2,1-3H3
InChIKeyBKEXEBUXZHCECQ-UHFFFAOYSA-N
XLogP-0.46
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N,N-dipropylacetamide
CID 62053642
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
2-[4-(aminomethyl)triazol-1-yl]-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 115459344
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)acetamide
CID 115459440
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 113314194
2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]-N,N-dipropylacetamide
CID 66193073
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112658923
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 62055546
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopentyl-N-ethylacetamide
CID 113314068
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 113314088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide (CID 115459734) is 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide is CCCN(CCN(C)C)C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide?
The InChIKey is BKEXEBUXZHCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O/c1-4-5-17(7-6-16(2)3)12(19)10-18-9-11(8-13)14-15-18/h9H,4-8,10,13H2,1-3H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide has a molecular weight of 268.37 g/mol, XLogP of -0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide is sourced from PubChem (CID 115459734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).