5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C17H23ClN4O3S — CID 71793169

IUPAC5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(Cl)s3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H23ClN4O3S/c1-3-21-15(19-22(17(21)24)10-11-25-2)12-6-8-20(9-7-12)16(23)13-4-5-14(18)26-13/h4-5,12H,3,6-11H2,1-2H3
InChIKeyADLIQJXUFCFDCG-UHFFFAOYSA-N
MW398.92 g/mol
LogP2.45
Rot. Bonds6

About 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 71793169) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID71793169
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(Cl)s3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H23ClN4O3S/c1-3-21-15(19-22(17(21)24)10-11-25-2)12-6-8-20(9-7-12)16(23)13-4-5-14(18)26-13/h4-5,12H,3,6-11H2,1-2H3
InChIKeyADLIQJXUFCFDCG-UHFFFAOYSA-N
XLogP2.45
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 71793169) is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3ccc(Cl)s3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is ADLIQJXUFCFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3S/c1-3-21-15(19-22(17(21)24)10-11-25-2)12-6-8-20(9-7-12)16(23)13-4-5-14(18)26-13/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 398.92 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71793169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).