2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C16H26N4OS — CID 863611

IUPAC2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-19-15(13-8-4-2-5-9-13)17-18-16(19)22-12-14(21)20-10-6-3-7-11-20/h13H,2-12H2,1H3
InChIKeyZKNHBZHXJAMURN-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.97
Rot. Bonds4

About 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 863611) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID863611
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-19-15(13-8-4-2-5-9-13)17-18-16(19)22-12-14(21)20-10-6-3-7-11-20/h13H,2-12H2,1H3
InChIKeyZKNHBZHXJAMURN-UHFFFAOYSA-N
XLogP2.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 863611) is 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Cn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is ZKNHBZHXJAMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-19-15(13-8-4-2-5-9-13)17-18-16(19)22-12-14(21)20-10-6-3-7-11-20/h13H,2-12H2,1H3.
What are the key properties of 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 322.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 863611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).