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

C21H22ClFN4O3 — CID 155789609

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22ClFN4O3/c1-4-27-19(25-21(26-27)14-5-6-17(22)18(23)9-14)11-20(28)24-12-13-7-15(29-2)10-16(8-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyGGJCNSLCXIZENI-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.63
Rot. Bonds8

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

2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide (PubChem CID 155789609) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
PubChem CID155789609
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22ClFN4O3/c1-4-27-19(25-21(26-27)14-5-6-17(22)18(23)9-14)11-20(28)24-12-13-7-15(29-2)10-16(8-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyGGJCNSLCXIZENI-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

5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162669348
2-[(4-Chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162675521
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 122573018
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 122579737
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429236
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 134280516
2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 139573570
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 142314494
Ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 142314499
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 142314502
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-methyl-1,2,4-triazole-3-carboxamide
CID 146308550
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 146308557

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide (CID 155789609) is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide is CCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The InChIKey is GGJCNSLCXIZENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-4-27-19(25-21(26-27)14-5-6-17(22)18(23)9-14)11-20(28)24-12-13-7-15(29-2)10-16(8-13)30-3/h5-10H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-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-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 155789609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).