1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

C26H32N4O2S — CID 43024048

IUPAC1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C26H32N4O2S/c1-4-32-24-14-13-21(20(3)31)17-22(24)18-33-26-28-27-25(19(2)29-15-9-6-10-16-29)30(26)23-11-7-5-8-12-23/h5,7-8,11-14,17,19H,4,6,9-10,15-16,18H2,1-3H3
InChIKeySVKUASVTOMPGJN-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.71
Rot. Bonds9

About 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 43024048) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID43024048
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C26H32N4O2S/c1-4-32-24-14-13-21(20(3)31)17-22(24)18-33-26-28-27-25(19(2)29-15-9-6-10-16-29)30(26)23-11-7-5-8-12-23/h5,7-8,11-14,17,19H,4,6,9-10,15-16,18H2,1-3H3
InChIKeySVKUASVTOMPGJN-UHFFFAOYSA-N
XLogP5.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 112776997
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25394067
1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 2995616
3-methyl-5-[[4-phenyl-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 25391976
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 43024048) is 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is SVKUASVTOMPGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-4-32-24-14-13-21(20(3)31)17-22(24)18-33-26-28-27-25(19(2)29-15-9-6-10-16-29)30(26)23-11-7-5-8-12-23/h5,7-8,11-14,17,19H,4,6,9-10,15-16,18H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 464.64 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 43024048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).