1-(3-methyl-1-methylsulfanylbutyl)benzotriazole

C12H17N3S — CID 3697894

IUPAC1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
SMILESCSC(CC(C)C)n1nnc2ccccc21
InChIInChI=1S/C12H17N3S/c1-9(2)8-12(16-3)15-11-7-5-4-6-10(11)13-14-15/h4-7,9,12H,8H2,1-3H3
InChIKeyZLZAMIWGRIJIQT-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.34
Rot. Bonds4

About 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole

1-(3-methyl-1-methylsulfanylbutyl)benzotriazole (PubChem CID 3697894) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole.

Molecular Properties

Compound Name1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
PubChem CID3697894
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
SMILESCSC(CC(C)C)n1nnc2ccccc21
InChIInChI=1S/C12H17N3S/c1-9(2)8-12(16-3)15-11-7-5-4-6-10(11)13-14-15/h4-7,9,12H,8H2,1-3H3
InChIKeyZLZAMIWGRIJIQT-UHFFFAOYSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine
CID 3767723
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole?
The IUPAC name of 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole (CID 3697894) is 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole.
What is the SMILES notation for 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole?
The canonical SMILES for 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole is CSC(CC(C)C)n1nnc2ccccc21.
What is the InChIKey of 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole?
The InChIKey is ZLZAMIWGRIJIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(2)8-12(16-3)15-11-7-5-4-6-10(11)13-14-15/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole?
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole has a molecular weight of 235.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-methylsulfanylbutyl)benzotriazole is sourced from PubChem (CID 3697894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).