1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

C12H20N4O3 — CID 62053848

IUPAC1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-5-15(6-2)9(17)7-16-11(8(3)4)10(12(18)19)13-14-16/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyTTYDWEBKBRCQGU-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.97
Rot. Bonds6

About 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62053848) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62053848
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-5-15(6-2)9(17)7-16-11(8(3)4)10(12(18)19)13-14-16/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyTTYDWEBKBRCQGU-UHFFFAOYSA-N
XLogP0.97
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 54595192
1-(2-((tert-Butoxycarbonyl)amino)ethyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 177799742
1-(4-Cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
CID 118646542
1-[(2R)-4-cyano-2-fluorobutyl]-5-ethyltriazole-4-carboxylic acid
CID 118646544
5-Isopropyl-1-(2,2,2-trifluoroethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 62054535
5-Propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62054707
5-Propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 62054863
1-(2,2-Difluoroethyl)-5-isopropyl-1h-1,2,3-triazole-4-carboxylic acid
CID 62055031
5-Tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62058800
5-Tert-butyl-1-(2,2-difluoroethyl)triazole-4-carboxylic acid
CID 62059143
5-Ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62059477
5-Tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 62059628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62053848) is 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is CCN(CC)C(=O)Cn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is TTYDWEBKBRCQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-15(6-2)9(17)7-16-11(8(3)4)10(12(18)19)13-14-16/h8H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62053848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).