[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone

C17H29N5OS — CID 3231992

IUPAC[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone
SMILESCCSc1nnc(C2CCCN(C(=O)N3CCCCC3)C2)n1CC
InChIInChI=1S/C17H29N5OS/c1-3-22-15(18-19-16(22)24-4-2)14-9-8-12-21(13-14)17(23)20-10-6-5-7-11-20/h14H,3-13H2,1-2H3
InChIKeyBWYKTUFIDCAIHF-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.20
Rot. Bonds4

About [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone

[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 3231992) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone
PubChem CID3231992
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone
SMILESCCSc1nnc(C2CCCN(C(=O)N3CCCCC3)C2)n1CC
InChIInChI=1S/C17H29N5OS/c1-3-22-15(18-19-16(22)24-4-2)14-9-8-12-21(13-14)17(23)20-10-6-5-7-11-20/h14H,3-13H2,1-2H3
InChIKeyBWYKTUFIDCAIHF-UHFFFAOYSA-N
XLogP3.20
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone (CID 3231992) is [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone is CCSc1nnc(C2CCCN(C(=O)N3CCCCC3)C2)n1CC.
What is the InChIKey of [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is BWYKTUFIDCAIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-3-22-15(18-19-16(22)24-4-2)14-9-8-12-21(13-14)17(23)20-10-6-5-7-11-20/h14H,3-13H2,1-2H3.
What are the key properties of [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone?
[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 351.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).