1-(2-ethylhexyl)triazole-4-carboxylic acid

C11H19N3O2 — CID 62060083

IUPAC1-(2-ethylhexyl)triazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-9(4-2)7-14-8-10(11(15)16)12-13-14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyJLRUZXFMMGDAOK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.19
Rot. Bonds7

About 1-(2-ethylhexyl)triazole-4-carboxylic acid

1-(2-ethylhexyl)triazole-4-carboxylic acid (PubChem CID 62060083) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-ethylhexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexyl)triazole-4-carboxylic acid
PubChem CID62060083
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1-(2-ethylhexyl)triazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-9(4-2)7-14-8-10(11(15)16)12-13-14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyJLRUZXFMMGDAOK-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
4-(bromomethyl)-1-(2-ethylhexyl)triazole
CID 62399724
N-[[1-(2-ethylhexyl)triazol-4-yl]methyl]ethanamine
CID 66193513
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[1-(2-ethylhexyl)triazol-4-yl]propan-1-amine
CID 106227573
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
N-[[1-(2-ethylhexyl)triazol-4-yl]methyl]propan-2-amine
CID 66193381
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
CID 102549148
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylhexyl)triazole-4-carboxylic acid (CID 62060083) is 1-(2-ethylhexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexyl)triazole-4-carboxylic acid is CCCCC(CC)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-ethylhexyl)triazole-4-carboxylic acid?
The InChIKey is JLRUZXFMMGDAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-5-6-9(4-2)7-14-8-10(11(15)16)12-13-14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethylhexyl)triazole-4-carboxylic acid?
1-(2-ethylhexyl)triazole-4-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62060083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).