ethyl 5-chloro-2H-triazole-4-carboxylate

C5H6ClN3O2 — CID 6405202

IUPACethyl 5-chloro-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cl
InChIInChI=1S/C5H6ClN3O2/c1-2-11-5(10)3-4(6)8-9-7-3/h2H2,1H3,(H,7,8,9)
InChIKeySZXVQNOLKJJDGL-UHFFFAOYSA-N
MW175.58 g/mol
LogP0.63
Rot. Bonds2

About ethyl 5-chloro-2H-triazole-4-carboxylate

ethyl 5-chloro-2H-triazole-4-carboxylate (PubChem CID 6405202) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is ethyl 5-chloro-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2H-triazole-4-carboxylate
PubChem CID6405202
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Nameethyl 5-chloro-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cl
InChIInChI=1S/C5H6ClN3O2/c1-2-11-5(10)3-4(6)8-9-7-3/h2H2,1H3,(H,7,8,9)
InChIKeySZXVQNOLKJJDGL-UHFFFAOYSA-N
XLogP0.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
CID 149339072
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826
4-O-ethyl 2-O-methyl 6-chloro-5-methylpyrimidine-2,4-dicarboxylate
CID 10445251
ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
CID 165462436
ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
CID 165466422
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2H-triazole-4-carboxylate (CID 6405202) is ethyl 5-chloro-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Cl.
What is the InChIKey of ethyl 5-chloro-2H-triazole-4-carboxylate?
The InChIKey is SZXVQNOLKJJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c1-2-11-5(10)3-4(6)8-9-7-3/h2H2,1H3,(H,7,8,9).
What are the key properties of ethyl 5-chloro-2H-triazole-4-carboxylate?
ethyl 5-chloro-2H-triazole-4-carboxylate has a molecular weight of 175.58 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2H-triazole-4-carboxylate is sourced from PubChem (CID 6405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).