2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C21H22ClFN4O3 — CID 134280516

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22ClFN4O3/c1-4-19-25-21(14-6-7-15(22)16(23)10-14)26-27(19)12-20(28)24-11-13-5-8-17(29-2)18(9-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyUHRQUAMSTSQTRD-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.63
Rot. Bonds8

About 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 134280516) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID134280516
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22ClFN4O3/c1-4-19-25-21(14-6-7-15(22)16(23)10-14)26-27(19)12-20(28)24-11-13-5-8-17(29-2)18(9-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyUHRQUAMSTSQTRD-UHFFFAOYSA-N
XLogP3.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429244
2-[5-(4-chlorophenyl)-2H-tetrazol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1510731
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 76310060
1-butyryl-3-(4-chlorophenyl)-N-(4-methoxybenzyl)-1H-1,2,4-triazol-5-amine
CID 1296985
7-(4-chlorobenzyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
CID 91623460
2-[(4-Chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162675521
1-[3-(4-Chlorophenyl)-5-{[(4-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-1-YL]-2-(3,4-dimethoxyphenyl)ethan-1-one
CID 22332272
2-[3-(4-Chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 122572998
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 122573018
N-[(3-fluorophenyl)methyl]-2-[5-(methoxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetamide
CID 122573022
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 122579737
[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate
CID 130429153

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 134280516) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is UHRQUAMSTSQTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-4-19-25-21(14-6-7-15(22)16(23)10-14)26-27(19)12-20(28)24-11-13-5-8-17(29-2)18(9-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 432.88 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 134280516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).