3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C12H20N4O2S — CID 42895521

IUPAC3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCCCn1c(SC2CCCCNC2=O)n[nH]c1=O
InChIInChI=1S/C12H20N4O2S/c1-2-3-8-16-11(18)14-15-12(16)19-9-6-4-5-7-13-10(9)17/h9H,2-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyWTRMEFMRJVYTNU-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.13
Rot. Bonds5

About 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 42895521) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID42895521
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCCCn1c(SC2CCCCNC2=O)n[nH]c1=O
InChIInChI=1S/C12H20N4O2S/c1-2-3-8-16-11(18)14-15-12(16)19-9-6-4-5-7-13-10(9)17/h9H,2-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyWTRMEFMRJVYTNU-UHFFFAOYSA-N
XLogP1.13
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 30103862
3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 41440508
(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41466653
2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170
3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51324994
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 17390723
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47096241
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 55128952

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 42895521) is 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is CCCCn1c(SC2CCCCNC2=O)n[nH]c1=O.
What is the InChIKey of 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is WTRMEFMRJVYTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-2-3-8-16-11(18)14-15-12(16)19-9-6-4-5-7-13-10(9)17/h9H,2-8H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 284.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 42895521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).