2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

C20H19N5O2 — CID 167857121

IUPAC2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)Cn2nnc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C20H19N5O2/c1-24(13-15-7-6-10-17(11-15)27-2)19(26)14-25-18(12-21)20(22-23-25)16-8-4-3-5-9-16/h3-11H,13-14H2,1-2H3
InChIKeyPHQYOJFFBFDZGT-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.48
Rot. Bonds6

About 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 167857121) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID167857121
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)Cn2nnc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C20H19N5O2/c1-24(13-15-7-6-10-17(11-15)27-2)19(26)14-25-18(12-21)20(22-23-25)16-8-4-3-5-9-16/h3-11H,13-14H2,1-2H3
InChIKeyPHQYOJFFBFDZGT-UHFFFAOYSA-N
XLogP2.48
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 31129926
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7713318
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
2-(5,6-dimethylbenzimidazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78881216
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30443185
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 9399132
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 167857121) is 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)Cn2nnc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is PHQYOJFFBFDZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-24(13-15-7-6-10-17(11-15)27-2)19(26)14-25-18(12-21)20(22-23-25)16-8-4-3-5-9-16/h3-11H,13-14H2,1-2H3.
What are the key properties of 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 361.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 167857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).