methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate

C12H11Cl2N5O3 — CID 112525385

IUPACmethyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2cc(Cl)cc(Cl)c2)nn1
InChIInChI=1S/C12H11Cl2N5O3/c1-22-12(21)16-10-5-19(18-17-10)6-11(20)15-9-3-7(13)2-8(14)4-9/h2-5H,6H2,1H3,(H,15,20)(H,16,21)
InChIKeyYWPHLHIJJAGIAK-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.40
Rot. Bonds4

About methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112525385) has the molecular formula C12H11Cl2N5O3 and a molecular weight of 344.16 g/mol. Its IUPAC name is methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112525385
Molecular FormulaC12H11Cl2N5O3
Molecular Weight344.16 g/mol
Exact Mass343.02
IUPAC Namemethyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)Nc2cc(Cl)cc(Cl)c2)nn1
InChIInChI=1S/C12H11Cl2N5O3/c1-22-12(21)16-10-5-19(18-17-10)6-11(20)15-9-3-7(13)2-8(14)4-9/h2-5H,6H2,1H3,(H,15,20)(H,16,21)
InChIKeyYWPHLHIJJAGIAK-UHFFFAOYSA-N
XLogP2.40
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.40
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
N-(3,5-dichlorophenyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112525388
N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112525391
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112521123
methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529072
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-(3-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521121
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521514

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112525385) is methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)Nc2cc(Cl)cc(Cl)c2)nn1.
What is the InChIKey of methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is YWPHLHIJJAGIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O3/c1-22-12(21)16-10-5-19(18-17-10)6-11(20)15-9-3-7(13)2-8(14)4-9/h2-5H,6H2,1H3,(H,15,20)(H,16,21).
What are the key properties of methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 344.16 g/mol, XLogP of 2.40, 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-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112525385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).