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

C12H13ClN4O2 — CID 80686013

IUPAC3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCn1cnc(CCNc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H13ClN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12(18)19)6-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyKIOJTCGXPAHIBR-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.82
Rot. Bonds5

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

3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 80686013) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID80686013
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCn1cnc(CCNc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H13ClN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12(18)19)6-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyKIOJTCGXPAHIBR-UHFFFAOYSA-N
XLogP1.82
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114541167
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
3-chloro-4-(propylamino)benzoic acid
CID 63089109
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 80688805
5-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 114125777
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 80686013) is 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is Cn1cnc(CCNc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is KIOJTCGXPAHIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12(18)19)6-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 280.72 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 80686013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).