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

C12H13ClN4O2 — CID 62117753

IUPAC5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Cl)cc1C(=O)O)c1nncn1C
InChIInChI=1S/C12H13ClN4O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,1-2H3,(H,18,19)
InChIKeyDFAQIDQLEQRJGP-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.34
Rot. Bonds4

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

5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 62117753) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID62117753
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Cl)cc1C(=O)O)c1nncn1C
InChIInChI=1S/C12H13ClN4O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,1-2H3,(H,18,19)
InChIKeyDFAQIDQLEQRJGP-UHFFFAOYSA-N
XLogP2.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 115469663
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
4-chloro-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 119037288
2-fluoro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 55083285
3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 62119547
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 62117753) is 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is CC(Nc1ccc(Cl)cc1C(=O)O)c1nncn1C.
What is the InChIKey of 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is DFAQIDQLEQRJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(13)5-9(10)12(18)19/h3-7,15H,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 280.72 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 62117753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).