1-(1-methylsulfanylpentyl)benzotriazole

C12H17N3S — CID 3754515

IUPAC1-(1-methylsulfanylpentyl)benzotriazole
SMILESCCCCC(SC)n1nnc2ccccc21
InChIInChI=1S/C12H17N3S/c1-3-4-9-12(16-2)15-11-8-6-5-7-10(11)13-14-15/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZVRCGMUWEUPXBO-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.48
Rot. Bonds5

About 1-(1-methylsulfanylpentyl)benzotriazole

1-(1-methylsulfanylpentyl)benzotriazole (PubChem CID 3754515) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-(1-methylsulfanylpentyl)benzotriazole.

Molecular Properties

Compound Name1-(1-methylsulfanylpentyl)benzotriazole
PubChem CID3754515
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-(1-methylsulfanylpentyl)benzotriazole
SMILESCCCCC(SC)n1nnc2ccccc21
InChIInChI=1S/C12H17N3S/c1-3-4-9-12(16-2)15-11-8-6-5-7-10(11)13-14-15/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZVRCGMUWEUPXBO-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-(1-pyridin-2-ylpentyl)benzotriazole
CID 3562053
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
CID 4610097
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylpentyl)benzotriazole?
The IUPAC name of 1-(1-methylsulfanylpentyl)benzotriazole (CID 3754515) is 1-(1-methylsulfanylpentyl)benzotriazole.
What is the SMILES notation for 1-(1-methylsulfanylpentyl)benzotriazole?
The canonical SMILES for 1-(1-methylsulfanylpentyl)benzotriazole is CCCCC(SC)n1nnc2ccccc21.
What is the InChIKey of 1-(1-methylsulfanylpentyl)benzotriazole?
The InChIKey is ZVRCGMUWEUPXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-4-9-12(16-2)15-11-8-6-5-7-10(11)13-14-15/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(1-methylsulfanylpentyl)benzotriazole?
1-(1-methylsulfanylpentyl)benzotriazole has a molecular weight of 235.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylpentyl)benzotriazole is sourced from PubChem (CID 3754515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).