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

C12H12Cl2N4O — CID 154781376

IUPACN-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C12H12Cl2N4O/c1-8(19)17(2)6-9-7-18(16-15-9)11-5-3-4-10(13)12(11)14/h3-5,7H,6H2,1-2H3
InChIKeyILJFFJGUPCMNGU-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.55
Rot. Bonds3

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

N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide (PubChem CID 154781376) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
PubChem CID154781376
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC NameN-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C12H12Cl2N4O/c1-8(19)17(2)6-9-7-18(16-15-9)11-5-3-4-10(13)12(11)14/h3-5,7H,6H2,1-2H3
InChIKeyILJFFJGUPCMNGU-UHFFFAOYSA-N
XLogP2.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
CID 167808709
N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 138051886
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 165454549
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 139020965
4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
CID 130495737
1-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 51100081
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
CID 114777897

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide (CID 154781376) is N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cn(-c2cccc(Cl)c2Cl)nn1.
What is the InChIKey of N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is ILJFFJGUPCMNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-8(19)17(2)6-9-7-18(16-15-9)11-5-3-4-10(13)12(11)14/h3-5,7H,6H2,1-2H3.
What are the key properties of N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 299.16 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 154781376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).