ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate

C14H16ClN5O3 — CID 112522549

IUPACethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)NCc2ccccc2Cl)nn1
InChIInChI=1S/C14H16ClN5O3/c1-2-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-10-5-3-4-6-11(10)15/h3-6,8H,2,7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyAFKMLNWLLKZUJT-UHFFFAOYSA-N
MW337.77 g/mol
LogP1.82
Rot. Bonds6

About ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112522549) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112522549
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Nameethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)NCc2ccccc2Cl)nn1
InChIInChI=1S/C14H16ClN5O3/c1-2-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-10-5-3-4-6-11(10)15/h3-6,8H,2,7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyAFKMLNWLLKZUJT-UHFFFAOYSA-N
XLogP1.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
N-[(2-chlorophenyl)methyl]-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214231
N-[1-[2-[2-(2-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112529458
ethyl N-[1-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112528965
N-[(2-chlorophenyl)methyl]-2-pyrazol-1-ylacetamide
CID 39724151
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
2-(4-acetamidotriazol-1-yl)-N-benzylacetamide
CID 112520101
ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158
N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525344

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112522549) is ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)NCc2ccccc2Cl)nn1.
What is the InChIKey of ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is AFKMLNWLLKZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-2-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-10-5-3-4-6-11(10)15/h3-6,8H,2,7,9H2,1H3,(H,16,21)(H,17,22).
What are the key properties of ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 337.77 g/mol, XLogP of 1.82, 6 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-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112522549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).