1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid

C11H20N4O3 — CID 54994674

IUPAC1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC(C)N(CCCO)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H20N4O3/c1-9(2)14(4-3-7-16)5-6-15-8-10(11(17)18)12-13-15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyDSCCKXNOZUKXEI-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.07
Rot. Bonds8

About 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 54994674) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID54994674
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC(C)N(CCCO)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H20N4O3/c1-9(2)14(4-3-7-16)5-6-15-8-10(11(17)18)12-13-15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyDSCCKXNOZUKXEI-UHFFFAOYSA-N
XLogP0.07
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-[2-[propan-2-yl(propyl)amino]ethyl]triazole-4-carbohydrazide
CID 63574218
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 62978490
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
CID 62254735
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid (CID 54994674) is 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid is CC(C)N(CCCO)CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is DSCCKXNOZUKXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-9(2)14(4-3-7-16)5-6-15-8-10(11(17)18)12-13-15/h8-9,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 54994674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).