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

C21H22ClFN4O3S — CID 19640826

IUPAC2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-4-27-20(13(2)30-18-9-8-14(23)10-17(18)22)25-26-21(27)31-12-19(28)24-15-6-5-7-16(11-15)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyJMWVSERUXLIYBK-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.97
Rot. Bonds9

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

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 19640826) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID19640826
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-4-27-20(13(2)30-18-9-8-14(23)10-17(18)22)25-26-21(27)31-12-19(28)24-15-6-5-7-16(11-15)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyJMWVSERUXLIYBK-UHFFFAOYSA-N
XLogP4.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 17268569
2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637653
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
N-(3,4-difluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869024
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17306901
N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43884677
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19640702
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870189

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 19640826) is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is JMWVSERUXLIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-4-27-20(13(2)30-18-9-8-14(23)10-17(18)22)25-26-21(27)31-12-19(28)24-15-6-5-7-16(11-15)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 464.95 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 19640826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).