1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine

C11H22N4OS — CID 81189503

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C11H22N4OS/c1-4-10(12)6-17(16)7-11-13-8-14-15(11)5-9(2)3/h8-10H,4-7,12H2,1-3H3
InChIKeyLFBZSBSMZDUOAE-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.92
Rot. Bonds7

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine (PubChem CID 81189503) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine
PubChem CID81189503
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C11H22N4OS/c1-4-10(12)6-17(16)7-11-13-8-14-15(11)5-9(2)3/h8-10H,4-7,12H2,1-3H3
InChIKeyLFBZSBSMZDUOAE-UHFFFAOYSA-N
XLogP0.92
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
CID 81175689
5-ethoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 105160833
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
CID 113487468
[3-ethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-yl]hydrazine
CID 105317619
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
CID 105000061
5,5-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-amine
CID 114211589
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-phenylpentan-2-amine
CID 105000015
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
CID 106443914
[4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-yl]hydrazine
CID 105317693

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine (CID 81189503) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine is CCC(N)CS(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine?
The InChIKey is LFBZSBSMZDUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-4-10(12)6-17(16)7-11-13-8-14-15(11)5-9(2)3/h8-10H,4-7,12H2,1-3H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine has a molecular weight of 258.39 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81189503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).