2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C24H27F2N5O2S — CID 43867577

IUPAC2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1C(C)Oc1ccccc1F
InChIInChI=1S/C24H27F2N5O2S/c1-3-31-23(17(2)33-21-7-5-4-6-20(21)26)27-28-24(31)34-16-22(32)30-14-12-29(13-15-30)19-10-8-18(25)9-11-19/h4-11,17H,3,12-16H2,1-2H3
InChIKeyYZMHGRNQHCKWOY-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 43867577) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID43867577
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1C(C)Oc1ccccc1F
InChIInChI=1S/C24H27F2N5O2S/c1-3-31-23(17(2)33-21-7-5-4-6-20(21)26)27-28-24(31)34-16-22(32)30-14-12-29(13-15-30)19-10-8-18(25)9-11-19/h4-11,17H,3,12-16H2,1-2H3
InChIKeyYZMHGRNQHCKWOY-UHFFFAOYSA-N
XLogP4.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867606
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 43867565
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867734
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869629
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884221
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868984
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 24575569
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43867574
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867576
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55971186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 43867577) is 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1C(C)Oc1ccccc1F.
What is the InChIKey of 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is YZMHGRNQHCKWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c1-3-31-23(17(2)33-21-7-5-4-6-20(21)26)27-28-24(31)34-16-22(32)30-14-12-29(13-15-30)19-10-8-18(25)9-11-19/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 487.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43867577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).