1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole

C20H25N3S — CID 3803458

IUPAC1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
SMILESCCCCC(Sc1ccccc1)(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C20H25N3S/c1-4-5-15-20(16(2)3,24-17-11-7-6-8-12-17)23-19-14-10-9-13-18(19)21-22-23/h6-14,16H,4-5,15H2,1-3H3
InChIKeyZTPCJSCOTLEDBX-UHFFFAOYSA-N
MW339.51 g/mol
LogP5.72
Rot. Bonds7

About 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole

1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole (PubChem CID 3803458) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole.

Molecular Properties

Compound Name1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
PubChem CID3803458
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
SMILESCCCCC(Sc1ccccc1)(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C20H25N3S/c1-4-5-15-20(16(2)3,24-17-11-7-6-8-12-17)23-19-14-10-9-13-18(19)21-22-23/h6-14,16H,4-5,15H2,1-3H3
InChIKeyZTPCJSCOTLEDBX-UHFFFAOYSA-N
XLogP5.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole?
The IUPAC name of 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole (CID 3803458) is 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole.
What is the SMILES notation for 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole?
The canonical SMILES for 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole is CCCCC(Sc1ccccc1)(C(C)C)n1nnc2ccccc21.
What is the InChIKey of 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole?
The InChIKey is ZTPCJSCOTLEDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-4-5-15-20(16(2)3,24-17-11-7-6-8-12-17)23-19-14-10-9-13-18(19)21-22-23/h6-14,16H,4-5,15H2,1-3H3.
What are the key properties of 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole?
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole has a molecular weight of 339.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole is sourced from PubChem (CID 3803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).