3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole

C9H19N5O2S — CID 114810130

IUPAC3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CN(C)S(=O)(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C9H19N5O2S/c1-7-10-8(12-11-7)6-14(5)17(15,16)13-9(2,3)4/h13H,6H2,1-5H3,(H,10,11,12)
InChIKeyDHUIADZQCMFJSP-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.18
Rot. Bonds4

About 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole

3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 114810130) has the molecular formula C9H19N5O2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole
PubChem CID114810130
Molecular FormulaC9H19N5O2S
Molecular Weight261.35 g/mol
Exact Mass261.13
IUPAC Name3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CN(C)S(=O)(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C9H19N5O2S/c1-7-10-8(12-11-7)6-14(5)17(15,16)13-9(2,3)4/h13H,6H2,1-5H3,(H,10,11,12)
InChIKeyDHUIADZQCMFJSP-UHFFFAOYSA-N
XLogP0.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole (CID 114810130) is 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(CN(C)S(=O)(=O)NC(C)(C)C)n[nH]1.
What is the InChIKey of 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is DHUIADZQCMFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2S/c1-7-10-8(12-11-7)6-14(5)17(15,16)13-9(2,3)4/h13H,6H2,1-5H3,(H,10,11,12).
What are the key properties of 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole?
3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 261.35 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butylsulfamoyl(methyl)amino]methyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 114810130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).