2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid

C14H17N3O3 — CID 20565812

IUPAC2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCCOCc1nnc(CC)n1-c1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-12-15-16-13(9-20-4-2)17(12)11-8-6-5-7-10(11)14(18)19/h5-8H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyJHSOWJMPPYHRDV-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.06
Rot. Bonds6

About 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid

2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 20565812) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
PubChem CID20565812
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCCOCc1nnc(CC)n1-c1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-12-15-16-13(9-20-4-2)17(12)11-8-6-5-7-10(11)14(18)19/h5-8H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyJHSOWJMPPYHRDV-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
CID 139069265
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
CID 16762826
ethanol;ethoxyethane;2-hydroxybenzoic acid
CID 69130253
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
CID 86730690
CID 86730690
3-(5-ethyltetrazol-1-yl)-2-methylbenzoic acid
CID 62947580
2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
CID 81059788
3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058940
2-(ethoxymethylsulfinyl)benzoic acid
CID 65369158
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
magnesium;hydride;phthalic acid
CID 173000994

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid (CID 20565812) is 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid is CCOCc1nnc(CC)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is JHSOWJMPPYHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-12-15-16-13(9-20-4-2)17(12)11-8-6-5-7-10(11)14(18)19/h5-8H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 20565812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).