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

C17H28N4O2S — CID 3212502

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1
InChIInChI=1S/C17H28N4O2S/c1-2-7-15-18-19-17(21(15)12-14-8-6-11-23-14)24-13-16(22)20-9-4-3-5-10-20/h14H,2-13H2,1H3
InChIKeyNZKFPFLHMAHBJT-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.51
Rot. Bonds7

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

2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 3212502) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID3212502
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1
InChIInChI=1S/C17H28N4O2S/c1-2-7-15-18-19-17(21(15)12-14-8-6-11-23-14)24-13-16(22)20-9-4-3-5-10-20/h14H,2-13H2,1H3
InChIKeyNZKFPFLHMAHBJT-UHFFFAOYSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212486
2-[5-Propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644603
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 656245
N,N-diethyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212494
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212508
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 803118
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3212503
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212509
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655570
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3168438
1-(2-Methyl-piperidin-1-yl)-2-[5-propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 3212502) is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCCc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is NZKFPFLHMAHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-2-7-15-18-19-17(21(15)12-14-8-6-11-23-14)24-13-16(22)20-9-4-3-5-10-20/h14H,2-13H2,1H3.
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 352.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 3212502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).