2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C10H17N3OS — CID 143847882

IUPAC2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCSC(C)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H17N3OS/c1-8(15-2)13-10(14)12-7-5-3-4-6-9(12)11-13/h8H,3-7H2,1-2H3
InChIKeyDFFDRIUOROHSQN-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.65
Rot. Bonds2

About 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 143847882) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID143847882
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCSC(C)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H17N3OS/c1-8(15-2)13-10(14)12-7-5-3-4-6-9(12)11-13/h8H,3-7H2,1-2H3
InChIKeyDFFDRIUOROHSQN-UHFFFAOYSA-N
XLogP1.65
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 143847882) is 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CSC(C)n1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is DFFDRIUOROHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-8(15-2)13-10(14)12-7-5-3-4-6-9(12)11-13/h8H,3-7H2,1-2H3.
What are the key properties of 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 227.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 143847882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).