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

C16H22N4O2S — CID 656104

IUPAC2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-2-8-20-15(13-7-6-11-22-13)17-18-16(20)23-12-14(21)19-9-4-3-5-10-19/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyKJDCUBDTPFKMPC-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.05
Rot. Bonds6

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

2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 656104) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID656104
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-2-8-20-15(13-7-6-11-22-13)17-18-16(20)23-12-14(21)19-9-4-3-5-10-19/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyKJDCUBDTPFKMPC-UHFFFAOYSA-N
XLogP3.05
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 656104) is 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is KJDCUBDTPFKMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-2-8-20-15(13-7-6-11-22-13)17-18-16(20)23-12-14(21)19-9-4-3-5-10-19/h6-7,11H,2-5,8-10,12H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 334.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).