1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride

C13H16Cl3N5O — CID 119504346

IUPAC1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1.Cl
InChIInChI=1S/C13H15Cl2N5O.ClH/c1-8-18-12(13(21)17-7-6-16-2)19-20(8)11-9(14)4-3-5-10(11)15;/h3-5,16H,6-7H2,1-2H3,(H,17,21);1H
InChIKeyYSPXHKHQKVQLJD-UHFFFAOYSA-N
MW364.66 g/mol
LogP2.25
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride

1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119504346) has the molecular formula C13H16Cl3N5O and a molecular weight of 364.66 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119504346
Molecular FormulaC13H16Cl3N5O
Molecular Weight364.66 g/mol
Exact Mass363.04
IUPAC Name1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1.Cl
InChIInChI=1S/C13H15Cl2N5O.ClH/c1-8-18-12(13(21)17-7-6-16-2)19-20(8)11-9(14)4-3-5-10(11)15;/h3-5,16H,6-7H2,1-2H3,(H,17,21);1H
InChIKeyYSPXHKHQKVQLJD-UHFFFAOYSA-N
XLogP2.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119385538
1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119430439
1-(2,6-dichlorophenyl)-5-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 86935702
N-(1-amino-2-methylpropan-2-yl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119525130
1-(2,6-dichlorophenyl)-5-methyl-N-(piperidin-3-ylmethyl)-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119464610
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199063
N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119612506
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200091
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
1-(2,6-dichlorophenyl)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 75468210
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119504346) is 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride is CNCCNC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1.Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is YSPXHKHQKVQLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5O.ClH/c1-8-18-12(13(21)17-7-6-16-2)19-20(8)11-9(14)4-3-5-10(11)15;/h3-5,16H,6-7H2,1-2H3,(H,17,21);1H.
What are the key properties of 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride?
1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 364.66 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119504346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).