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

C14H26N4OS — CID 47096241

IUPAC4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCC2CCCCN2C)n[nH]c1=O
InChIInChI=1S/C14H26N4OS/c1-3-4-10-18-13(19)15-16-14(18)20-11-8-12-7-5-6-9-17(12)2/h12H,3-11H2,1-2H3,(H,15,19)
InChIKeyOGBLOOGKXUTNEP-UHFFFAOYSA-N
MW298.46 g/mol
LogP2.34
Rot. Bonds7

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

4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 47096241) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID47096241
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCC2CCCCN2C)n[nH]c1=O
InChIInChI=1S/C14H26N4OS/c1-3-4-10-18-13(19)15-16-14(18)20-11-8-12-7-5-6-9-17(12)2/h12H,3-11H2,1-2H3,(H,15,19)
InChIKeyOGBLOOGKXUTNEP-UHFFFAOYSA-N
XLogP2.34
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 47096301
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
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 30103862
3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 42895521
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114136254
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
6-amino-1-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]pyrimidin-4-one
CID 154782778
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 47096241) is 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCCC2CCCCN2C)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OGBLOOGKXUTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-3-4-10-18-13(19)15-16-14(18)20-11-8-12-7-5-6-9-17(12)2/h12H,3-11H2,1-2H3,(H,15,19).
What are the key properties of 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 298.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47096241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).