1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid

C11H20N4O3 — CID 103249079

IUPAC1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid
SMILESCCC(CC)(CO)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H20N4O3/c1-3-11(4-2,8-16)12-5-6-15-7-9(10(17)18)13-14-15/h7,12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyXYMFGVPMVPFBCQ-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.12
Rot. Bonds8

About 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid

1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103249079) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103249079
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid
SMILESCCC(CC)(CO)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H20N4O3/c1-3-11(4-2,8-16)12-5-6-15-7-9(10(17)18)13-14-15/h7,12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyXYMFGVPMVPFBCQ-UHFFFAOYSA-N
XLogP0.12
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
CID 103255983
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[(2-hydroxy-2-methylpentyl)amino]ethyl]triazole-4-carboxylic acid
CID 106294589
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464
1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
CID 114100939
1-[2-[(1-ethylcyclopentyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 114126015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid (CID 103249079) is 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid is CCC(CC)(CO)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is XYMFGVPMVPFBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-3-11(4-2,8-16)12-5-6-15-7-9(10(17)18)13-14-15/h7,12,16H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103249079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).