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

C12H13BrN4O2 — CID 114895918

IUPAC5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCn1cnc(CCNc2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C12H13BrN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(13)6-9(10)12(18)19/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyBCHXIBASBBIMNY-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.93
Rot. Bonds5

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

5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 114895918) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID114895918
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCn1cnc(CCNc2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C12H13BrN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(13)6-9(10)12(18)19/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyBCHXIBASBBIMNY-UHFFFAOYSA-N
XLogP1.93
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 113345328
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511799
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 114895918) is 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is Cn1cnc(CCNc2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is BCHXIBASBBIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(13)6-9(10)12(18)19/h2-3,6-7,14H,4-5H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 325.17 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114895918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).