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

C12H20N4O2S — CID 30103862

IUPAC(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=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)/t9-/m0/s1
InChIKeyWTRMEFMRJVYTNU-VIFPVBQESA-N
MW284.38 g/mol
LogP1.13
Rot. Bonds5

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

(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 30103862) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID30103862
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=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)/t9-/m0/s1
InChIKeyWTRMEFMRJVYTNU-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 30103862) is (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is CCCCn1c(S[C@H]2CCCCNC2=O)n[nH]c1=O.
What is the InChIKey of (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is WTRMEFMRJVYTNU-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
(3S)-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 (3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 30103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).