1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole

C13H17N3S — CID 3828603

IUPAC1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole
SMILESCSC(C1CCCC1)n1nnc2ccccc21
InChIInChI=1S/C13H17N3S/c1-17-13(10-6-2-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h4-5,8-10,13H,2-3,6-7H2,1H3
InChIKeyUNXLRTGXFHHQTH-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.48
Rot. Bonds3

About 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole

1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole (PubChem CID 3828603) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole
PubChem CID3828603
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole
SMILESCSC(C1CCCC1)n1nnc2ccccc21
InChIInChI=1S/C13H17N3S/c1-17-13(10-6-2-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h4-5,8-10,13H,2-3,6-7H2,1H3
InChIKeyUNXLRTGXFHHQTH-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole?
The IUPAC name of 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole (CID 3828603) is 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole.
What is the SMILES notation for 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole?
The canonical SMILES for 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole is CSC(C1CCCC1)n1nnc2ccccc21.
What is the InChIKey of 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole?
The InChIKey is UNXLRTGXFHHQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13(10-6-2-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h4-5,8-10,13H,2-3,6-7H2,1H3.
What are the key properties of 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole?
1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole has a molecular weight of 247.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopentyl(methylsulfanyl)methyl]benzotriazole is sourced from PubChem (CID 3828603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).