ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate

C13H13Cl2N5O3 — CID 112525340

IUPACethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C13H13Cl2N5O3/c1-2-23-13(22)16-10-6-20(19-18-10)7-11(21)17-12-8(14)4-3-5-9(12)15/h3-6H,2,7H2,1H3,(H,16,22)(H,17,21)
InChIKeyQRGZPOTZJTZNEZ-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.79
Rot. Bonds5

About ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112525340) has the molecular formula C13H13Cl2N5O3 and a molecular weight of 358.19 g/mol. Its IUPAC name is ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112525340
Molecular FormulaC13H13Cl2N5O3
Molecular Weight358.19 g/mol
Exact Mass357.04
IUPAC Nameethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C13H13Cl2N5O3/c1-2-23-13(22)16-10-6-20(19-18-10)7-11(21)17-12-8(14)4-3-5-9(12)15/h3-6H,2,7H2,1H3,(H,16,22)(H,17,21)
InChIKeyQRGZPOTZJTZNEZ-UHFFFAOYSA-N
XLogP2.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112522549
N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525344
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
ethyl N-[1-[2-(1H-benzimidazol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523159
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038
ethyl N-[1-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112528965
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
N-(2,6-dichlorophenyl)-2-pyrazol-1-ylacetamide
CID 110690005
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
ethyl N-[1-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112525597
ethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526673

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112525340) is ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)Nc2c(Cl)cccc2Cl)nn1.
What is the InChIKey of ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is QRGZPOTZJTZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O3/c1-2-23-13(22)16-10-6-20(19-18-10)7-11(21)17-12-8(14)4-3-5-9(12)15/h3-6H,2,7H2,1H3,(H,16,22)(H,17,21).
What are the key properties of ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 358.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112525340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).