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

C13H22N4OS — CID 139668639

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCCc1nc(SCC(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-2-3-7-11-14-13(16-15-11)19-10-12(18)17-8-5-4-6-9-17/h2-10H2,1H3,(H,14,15,16)
InChIKeyWTTXBVIJYBZKGN-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.25
Rot. Bonds6

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

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 139668639) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID139668639
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCCc1nc(SCC(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-2-3-7-11-14-13(16-15-11)19-10-12(18)17-8-5-4-6-9-17/h2-10H2,1H3,(H,14,15,16)
InChIKeyWTTXBVIJYBZKGN-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16289595
1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
2-(4-Ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212506
1-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 645940
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2603957
N-cyclohexyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2208553
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 4362815
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2171240
1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177680830
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177680891
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-3-sulfanylpropan-1-one
CID 177681010

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 139668639) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is CCCCc1nc(SCC(=O)N2CCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is WTTXBVIJYBZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-3-7-11-14-13(16-15-11)19-10-12(18)17-8-5-4-6-9-17/h2-10H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 282.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 139668639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).