methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate

C14H16ClN5O3 — CID 112529072

IUPACmethyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)NCCc2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClN5O3/c1-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyIOWKUCIRYHGSKH-UHFFFAOYSA-N
MW337.77 g/mol
LogP1.47
Rot. Bonds6

About methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112529072) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112529072
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Namemethyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)NCCc2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClN5O3/c1-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyIOWKUCIRYHGSKH-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529067
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
N-[1-[2-oxo-2-(2-phenylethylamino)ethyl]triazol-4-yl]cyclobutanecarboxamide
CID 112519965
N-[1-[2-[2-(2-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112529458
2-(4-acetamidotriazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 112529522
2-(4-acetamidotriazol-1-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 112529383
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112529072) is methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)NCCc2ccc(Cl)cc2)nn1.
What is the InChIKey of methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is IOWKUCIRYHGSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-23-14(22)17-12-8-20(19-18-12)9-13(21)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,16,21)(H,17,22).
What are the key properties of methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 337.77 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112529072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).