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

C12H12ClN5O3 — CID 112521038

IUPACmethyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H12ClN5O3/c1-21-12(20)15-10-6-18(17-16-10)7-11(19)14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H,14,19)(H,15,20)
InChIKeyOZSWRIWLDFMMAI-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.75
Rot. Bonds4

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

methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112521038) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112521038
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Namemethyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H12ClN5O3/c1-21-12(20)15-10-6-18(17-16-10)7-11(19)14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H,14,19)(H,15,20)
InChIKeyOZSWRIWLDFMMAI-UHFFFAOYSA-N
XLogP1.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529072
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611
2-[4-(1-aminopropyl)triazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 106227465
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
2-(4-acetamidotriazol-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112521508
N-(4-chlorophenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66192540
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112521123
methyl N-[1-[2-(1H-indol-3-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527007
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521514
N-(3,5-dichlorophenyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112525388

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112521038) is methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1.
What is the InChIKey of methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is OZSWRIWLDFMMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-21-12(20)15-10-6-18(17-16-10)7-11(19)14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H,14,19)(H,15,20).
What are the key properties of methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 309.71 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112521038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).