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

C20H20ClFN4O2 — CID 122579737

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C20H20ClFN4O2/c1-3-18-24-20(14-7-8-16(21)17(22)10-14)25-26(18)12-19(27)23-11-13-5-4-6-15(9-13)28-2/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChIKeySSBTYONRPKCBGW-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.62
Rot. Bonds7

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

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 122579737) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID122579737
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C20H20ClFN4O2/c1-3-18-24-20(14-7-8-16(21)17(22)10-14)25-26(18)12-19(27)23-11-13-5-4-6-15(9-13)28-2/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChIKeySSBTYONRPKCBGW-UHFFFAOYSA-N
XLogP3.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555508
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
2-[3-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581170
2-[3-[3-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581171
2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370622
2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555354
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555355
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555581
2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555582
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370313
2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370598
2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370945

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-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 122579737) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is SSBTYONRPKCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-3-18-24-20(14-7-8-16(21)17(22)10-14)25-26(18)12-19(27)23-11-13-5-4-6-15(9-13)28-2/h4-10H,3,11-12H2,1-2H3,(H,23,27).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 402.86 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 122579737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).