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

C16H26N4OS — CID 955093

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-13-17-18-16(20(13)14-8-4-2-5-9-14)22-12-15(21)19-10-6-3-7-11-19/h14H,2-12H2,1H3
InChIKeyIZWUURYRBHCGOK-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.20
Rot. Bonds4

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

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 955093) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID955093
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c1-13-17-18-16(20(13)14-8-4-2-5-9-14)22-12-15(21)19-10-6-3-7-11-19/h14H,2-12H2,1H3
InChIKeyIZWUURYRBHCGOK-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 955093) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1nnc(SCC(=O)N2CCCCC2)n1C1CCCCC1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is IZWUURYRBHCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-13-17-18-16(20(13)14-8-4-2-5-9-14)22-12-15(21)19-10-6-3-7-11-19/h14H,2-12H2,1H3.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 322.48 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 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 955093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).