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

C12H15N5O2 — CID 62105463

IUPAC5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(N)cc1C(=O)O)c1nncn1C
InChIInChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,13H2,1-2H3,(H,18,19)
InChIKeyLNGWJXRMOMHHQP-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.27
Rot. Bonds4

About 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid

5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 62105463) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID62105463
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(N)cc1C(=O)O)c1nncn1C
InChIInChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,13H2,1-2H3,(H,18,19)
InChIKeyLNGWJXRMOMHHQP-UHFFFAOYSA-N
XLogP1.27
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62117753
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 62118811
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 65342783
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 62105463) is 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is CC(Nc1ccc(N)cc1C(=O)O)c1nncn1C.
What is the InChIKey of 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is LNGWJXRMOMHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,13H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 261.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 62105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).