1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid

C12H21N5O3 — CID 66290168

IUPAC1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCCN(CCN(C)C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-4-5-16(7-6-15(2)3)11(18)9-17-8-10(12(19)20)13-14-17/h8H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyWMGYQEBGXDQOLQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.22
Rot. Bonds8

About 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290168) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290168
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCCN(CCN(C)C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-4-5-16(7-6-15(2)3)11(18)9-17-8-10(12(19)20)13-14-17/h8H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyWMGYQEBGXDQOLQ-UHFFFAOYSA-N
XLogP-0.22
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-propylacetamide
CID 115459734
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948
2-[4-(aminomethyl)triazol-1-yl]-N,N-dipropylacetamide
CID 62053642
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288929
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111
1-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]-N,N-dipropylacetamide
CID 66193073
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66290168) is 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid is CCCN(CCN(C)C)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is WMGYQEBGXDQOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-5-16(7-6-15(2)3)11(18)9-17-8-10(12(19)20)13-14-17/h8H,4-7,9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).