3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid

C12H14N4O2 — CID 102822486

IUPAC3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1nncn1C
InChIInChI=1S/C12H14N4O2/c1-8(11-15-13-7-16(11)2)14-10-5-3-4-9(6-10)12(17)18/h3-8,14H,1-2H3,(H,17,18)
InChIKeySODGNHDIEGTMJR-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.69
Rot. Bonds4

About 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid

3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 102822486) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID102822486
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1nncn1C
InChIInChI=1S/C12H14N4O2/c1-8(11-15-13-7-16(11)2)14-10-5-3-4-9(6-10)12(17)18/h3-8,14H,1-2H3,(H,17,18)
InChIKeySODGNHDIEGTMJR-UHFFFAOYSA-N
XLogP1.69
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
CID 55038202
5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62117753
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 113432461
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62117730
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 102822486) is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1)c1nncn1C.
What is the InChIKey of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is SODGNHDIEGTMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(11-15-13-7-16(11)2)14-10-5-3-4-9(6-10)12(17)18/h3-8,14H,1-2H3,(H,17,18).
What are the key properties of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 102822486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).