ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate

C14H15ClN4O3 — CID 11957200

IUPACethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1
InChIInChI=1S/C14H15ClN4O3/c1-3-22-14(21)12-7-19(18-17-12)8-13(20)16-11-6-4-5-10(15)9(11)2/h4-7H,3,8H2,1-2H3,(H,16,20)
InChIKeyTVCURANEQJNIPI-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.06
Rot. Bonds5

About ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 11957200) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID11957200
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Nameethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1
InChIInChI=1S/C14H15ClN4O3/c1-3-22-14(21)12-7-19(18-17-12)8-13(20)16-11-6-4-5-10(15)9(11)2/h4-7H,3,8H2,1-2H3,(H,16,20)
InChIKeyTVCURANEQJNIPI-UHFFFAOYSA-N
XLogP2.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 11957200) is ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1.
What is the InChIKey of ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is TVCURANEQJNIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-3-22-14(21)12-7-19(18-17-12)8-13(20)16-11-6-4-5-10(15)9(11)2/h4-7H,3,8H2,1-2H3,(H,16,20).
What are the key properties of ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 11957200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).