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

C21H22ClFN4O3 — CID 122572998

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C21H22ClFN4O3/c1-4-19-25-21(13-6-7-14(22)15(23)11-13)26-27(19)16(20(24)28)9-12-5-8-17(29-2)18(10-12)30-3/h5-8,10-11,16H,4,9H2,1-3H3,(H2,24,28)
InChIKeyPNQXTIUADKNNQJ-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.59
Rot. Bonds8

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

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 122572998) 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]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID122572998
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]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C21H22ClFN4O3/c1-4-19-25-21(13-6-7-14(22)15(23)11-13)26-27(19)16(20(24)28)9-12-5-8-17(29-2)18(10-12)30-3/h5-8,10-11,16H,4,9H2,1-3H3,(H2,24,28)
InChIKeyPNQXTIUADKNNQJ-UHFFFAOYSA-N
XLogP3.59
TPSA92.26 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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3240835
2-(3-Chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419143
2-[5-Amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 162649346
2-(2-Chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4178614
9-(4-Chlorophenyl)-2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 135685894
7-(3,4-Dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135748611
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]-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
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 134280516
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide (CID 122572998) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1ccc(OC)c(OC)c1)C(N)=O.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is PNQXTIUADKNNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-4-19-25-21(13-6-7-14(22)15(23)11-13)26-27(19)16(20(24)28)9-12-5-8-17(29-2)18(10-12)30-3/h5-8,10-11,16H,4,9H2,1-3H3,(H2,24,28).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 432.88 g/mol, XLogP of 3.59, 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]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 122572998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).