1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid

C12H13ClN4O2 — CID 103236396

IUPAC1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(NCCn2cc(C(=O)O)nn2)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-8-2-3-10(9(13)6-8)14-4-5-17-7-11(12(18)19)15-16-17/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyCIRRNAGWDBTXGI-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid

1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 103236396) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
PubChem CID103236396
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(NCCn2cc(C(=O)O)nn2)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-8-2-3-10(9(13)6-8)14-4-5-17-7-11(12(18)19)15-16-17/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)
InChIKeyCIRRNAGWDBTXGI-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082324
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
CID 66065445
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 80758877
N'-(2-chloro-4-methylphenyl)ethane-1,2-diamine
CID 82504176

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid (CID 103236396) is 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid is Cc1ccc(NCCn2cc(C(=O)O)nn2)c(Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is CIRRNAGWDBTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8-2-3-10(9(13)6-8)14-4-5-17-7-11(12(18)19)15-16-17/h2-3,6-7,14H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 280.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103236396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).