1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C11H18N4O4 — CID 66289948

IUPAC1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCCCN(CCO)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-2-3-4-14(5-6-16)10(17)8-15-7-9(11(18)19)12-13-15/h7,16H,2-6,8H2,1H3,(H,18,19)
InChIKeyPSYLAQIQSRRMFB-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.40
Rot. Bonds8

About 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289948) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289948
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCCCN(CCO)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-2-3-4-14(5-6-16)10(17)8-15-7-9(11(18)19)12-13-15/h7,16H,2-6,8H2,1H3,(H,18,19)
InChIKeyPSYLAQIQSRRMFB-UHFFFAOYSA-N
XLogP-0.40
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
N,N-dibutyl-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80742430
N-butyl-N-(2-hydroxyethyl)-2-(triazol-1-yl)acetamide
CID 115348316
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N,N-dibutylacetamide
CID 63999942
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
2-[4-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458591
2-[4-(aminomethyl)triazol-1-yl]-N,N-dipropylacetamide
CID 62053642
1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288929
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 54994674
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-methylbutyl)triazole-4-carboxylic acid
CID 62103315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289948) is 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CCCCN(CCO)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PSYLAQIQSRRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-2-3-4-14(5-6-16)10(17)8-15-7-9(11(18)19)12-13-15/h7,16H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).