3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C13H24N4OS — CID 47096301

IUPAC3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCC2CCCCN2C)n[nH]c1=O
InChIInChI=1S/C13H24N4OS/c1-3-8-17-12(18)14-15-13(17)19-10-7-11-6-4-5-9-16(11)2/h11H,3-10H2,1-2H3,(H,14,18)
InChIKeyONQFJZISGGBHOJ-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.95
Rot. Bonds6

About 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 47096301) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID47096301
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCC2CCCCN2C)n[nH]c1=O
InChIInChI=1S/C13H24N4OS/c1-3-8-17-12(18)14-15-13(17)19-10-7-11-6-4-5-9-16(11)2/h11H,3-10H2,1-2H3,(H,14,18)
InChIKeyONQFJZISGGBHOJ-UHFFFAOYSA-N
XLogP1.95
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47096241
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 55128952
2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129791
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
6-amino-1-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]pyrimidin-4-one
CID 154782778
3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65212005

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 47096301) is 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCC2CCCCN2C)n[nH]c1=O.
What is the InChIKey of 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ONQFJZISGGBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-3-8-17-12(18)14-15-13(17)19-10-7-11-6-4-5-9-16(11)2/h11H,3-10H2,1-2H3,(H,14,18).
What are the key properties of 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).