2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide

C12H13Cl2N5O — CID 61113902

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1Cl)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-18(5-8-3-2-4-9(13)11(8)14)10(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17)
InChIKeyZEDFVXYVCQERBB-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.83
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 61113902) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID61113902
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1Cl)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-18(5-8-3-2-4-9(13)11(8)14)10(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17)
InChIKeyZEDFVXYVCQERBB-UHFFFAOYSA-N
XLogP1.83
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55328818
2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
CID 61108177
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60628158
4-(aminomethyl)-N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60937647
N-[(2,3-dichlorophenyl)methyl]-N-methylimidazole-1-carboxamide
CID 112722736
2-(cyclopentylamino)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 60686913
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-N-methylacetamide
CID 103600531
(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315883
N-[(2,3-dichlorophenyl)methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29415782
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 61109512
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide (CID 61113902) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(Cl)c1Cl)C(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is ZEDFVXYVCQERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-18(5-8-3-2-4-9(13)11(8)14)10(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 314.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 61113902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).