methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate

C13H14ClN5O3 — CID 112520625

IUPACmethyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C13H14ClN5O3/c1-8-9(14)4-3-5-10(8)16-12(20)7-19-15-6-11(18-19)17-13(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,17,18,21)
InChIKeyJUSKNJYZAWCDOZ-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.06
Rot. Bonds4

About methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112520625) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112520625
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Namemethyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C13H14ClN5O3/c1-8-9(14)4-3-5-10(8)16-12(20)7-19-15-6-11(18-19)17-13(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,17,18,21)
InChIKeyJUSKNJYZAWCDOZ-UHFFFAOYSA-N
XLogP2.06
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522584
N-(2,3-dimethylphenyl)-2-[4-(methanesulfonamido)triazol-2-yl]acetamide
CID 112522586
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520530
methyl N-[2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524871
ethyl N-[2-[2-(1H-indol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526366
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-(3-chloro-2-methylphenyl)-2-indazol-1-ylacetamide
CID 20885235
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112520625) is methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is JUSKNJYZAWCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-8-9(14)4-3-5-10(8)16-12(20)7-19-15-6-11(18-19)17-13(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,17,18,21).
What are the key properties of methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 323.74 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112520625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).