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

C16H26N4O2S — CID 955118

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4O2S/c1-2-20-15(13-6-4-3-5-7-13)17-18-16(20)23-12-14(21)19-8-10-22-11-9-19/h13H,2-12H2,1H3
InChIKeyNLYZQVQYCIFQJS-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.30
Rot. Bonds5

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

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 955118) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID955118
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1C1CCCCC1
InChIInChI=1S/C16H26N4O2S/c1-2-20-15(13-6-4-3-5-7-13)17-18-16(20)23-12-14(21)19-8-10-22-11-9-19/h13H,2-12H2,1H3
InChIKeyNLYZQVQYCIFQJS-UHFFFAOYSA-N
XLogP2.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 955118) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is CCn1c(SCC(=O)N2CCOCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is NLYZQVQYCIFQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-2-20-15(13-6-4-3-5-7-13)17-18-16(20)23-12-14(21)19-8-10-22-11-9-19/h13H,2-12H2,1H3.
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 338.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 955118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).