3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H25N5O2S — CID 51080462

IUPAC3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCN(CC)S(=O)(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H25N5O2S/c1-4-17(5-2)21(19,20)16-11(3)13-15-14-12-9-7-6-8-10-18(12)13/h11,16H,4-10H2,1-3H3
InChIKeyMARDAKRSSOWQKX-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.24
Rot. Bonds6

About 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 51080462) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID51080462
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC Name3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCN(CC)S(=O)(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H25N5O2S/c1-4-17(5-2)21(19,20)16-11(3)13-15-14-12-9-7-6-8-10-18(12)13/h11,16H,4-10H2,1-3H3
InChIKeyMARDAKRSSOWQKX-UHFFFAOYSA-N
XLogP1.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 51080462) is 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCN(CC)S(=O)(=O)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is MARDAKRSSOWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-4-17(5-2)21(19,20)16-11(3)13-15-14-12-9-7-6-8-10-18(12)13/h11,16H,4-10H2,1-3H3.
What are the key properties of 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 315.44 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 51080462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).