2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C10H16N4OS — CID 2962917

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-9(15)14-5-3-2-4-6-14/h8H,2-7H2,1H3
InChIKeyPWOCWBHHKDVOPR-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.92
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2962917) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2962917
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-9(15)14-5-3-2-4-6-14/h8H,2-7H2,1H3
InChIKeyPWOCWBHHKDVOPR-UHFFFAOYSA-N
XLogP0.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78814883
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133132637
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 9378533
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 125166955
(5S)-7-(2-hydroxyethyl)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97124266
1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 167817533
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 2962917) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Cn1cnnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is PWOCWBHHKDVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-13-8-11-12-10(13)16-7-9(15)14-5-3-2-4-6-14/h8H,2-7H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 240.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2962917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).