N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H22N4O2S — CID 857598

IUPACN-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-2-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21)
InChIKeyHSDIKEJWPDBXFK-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.10
Rot. Bonds6

About N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 857598) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID857598
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-2-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21)
InChIKeyHSDIKEJWPDBXFK-UHFFFAOYSA-N
XLogP3.10
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 857598) is N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HSDIKEJWPDBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-2-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21).
What are the key properties of N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 334.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 857598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).