3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C12H24N6O2S — CID 56703914

IUPAC3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)C(NS(=O)(=O)N(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C12H24N6O2S/c1-9(2)11(16-21(19,20)17(3)4)12-15-14-10-5-6-13-7-8-18(10)12/h9,11,13,16H,5-8H2,1-4H3
InChIKeyLTBFZUURTRQBED-UHFFFAOYSA-N
MW316.43 g/mol
LogP-0.48
Rot. Bonds5

About 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56703914) has the molecular formula C12H24N6O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56703914
Molecular FormulaC12H24N6O2S
Molecular Weight316.43 g/mol
Exact Mass316.17
IUPAC Name3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)C(NS(=O)(=O)N(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C12H24N6O2S/c1-9(2)11(16-21(19,20)17(3)4)12-15-14-10-5-6-13-7-8-18(10)12/h9,11,13,16H,5-8H2,1-4H3
InChIKeyLTBFZUURTRQBED-UHFFFAOYSA-N
XLogP-0.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56703914) is 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)C(NS(=O)(=O)N(C)C)c1nnc2n1CCNCC2.
What is the InChIKey of 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is LTBFZUURTRQBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O2S/c1-9(2)11(16-21(19,20)17(3)4)12-15-14-10-5-6-13-7-8-18(10)12/h9,11,13,16H,5-8H2,1-4H3.
What are the key properties of 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 316.43 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylsulfamoylamino)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 56703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).