N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine

C13H26N4O2S — CID 105000003

IUPACN,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ncnn1CC(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O2S/c1-10(2)8-17-12(15-9-16-17)7-11(14-5)13(3,4)20(6,18)19/h9-11,14H,7-8H2,1-6H3
InChIKeyGPBOYDMIKIEACX-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.89
Rot. Bonds7

About N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine

N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine (PubChem CID 105000003) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
PubChem CID105000003
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ncnn1CC(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O2S/c1-10(2)8-17-12(15-9-16-17)7-11(14-5)13(3,4)20(6,18)19/h9-11,14H,7-8H2,1-6H3
InChIKeyGPBOYDMIKIEACX-UHFFFAOYSA-N
XLogP0.89
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
CID 105000061
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
N,N-diethyl-3-hydrazinyl-2-methyl-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 105239298
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
2-methyl-1-(methylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66040076
N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-propylhexan-2-amine
CID 104999897
1-cyclooctyl-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 80610722
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
5,5-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-amine
CID 114211589
N-methyl-1-(1-methylcyclopentyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000139
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026
N-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propyl]methanesulfonamide
CID 106336622

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine?
The IUPAC name of N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine (CID 105000003) is N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine?
The canonical SMILES for N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine is CNC(Cc1ncnn1CC(C)C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine?
The InChIKey is GPBOYDMIKIEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-10(2)8-17-12(15-9-16-17)7-11(14-5)13(3,4)20(6,18)19/h9-11,14H,7-8H2,1-6H3.
What are the key properties of N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine?
N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine has a molecular weight of 302.44 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 105000003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).