4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one

C23H34N4O3S — CID 71793166

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C23H34N4O3S/c1-5-26-22(24-27(23(26)29)14-15-30-4)19-10-12-25(13-11-19)21(28)16-18-6-8-20(9-7-18)31-17(2)3/h6-9,17,19H,5,10-16H2,1-4H3
InChIKeyBKEJYHBLYPNYFK-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.16
Rot. Bonds9

About 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793166) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793166
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C23H34N4O3S/c1-5-26-22(24-27(23(26)29)14-15-30-4)19-10-12-25(13-11-19)21(28)16-18-6-8-20(9-7-18)31-17(2)3/h6-9,17,19H,5,10-16H2,1-4H3
InChIKeyBKEJYHBLYPNYFK-UHFFFAOYSA-N
XLogP3.16
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793166) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is BKEJYHBLYPNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-26-22(24-27(23(26)29)14-15-30-4)19-10-12-25(13-11-19)21(28)16-18-6-8-20(9-7-18)31-17(2)3/h6-9,17,19H,5,10-16H2,1-4H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 446.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).