1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole

C23H31N3O2S — CID 5132852

IUPAC1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
SMILESCCCCC(CC(OCC)OCC)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H31N3O2S/c1-4-7-17-23(18-22(27-5-2)28-6-3,29-19-13-9-8-10-14-19)26-21-16-12-11-15-20(21)24-25-26/h8-16,22H,4-7,17-18H2,1-3H3
InChIKeyZEDIGSGZHDWYIP-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.86
Rot. Bonds12

About 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole

1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole (PubChem CID 5132852) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole.

Molecular Properties

Compound Name1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
PubChem CID5132852
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
SMILESCCCCC(CC(OCC)OCC)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H31N3O2S/c1-4-7-17-23(18-22(27-5-2)28-6-3,29-19-13-9-8-10-14-19)26-21-16-12-11-15-20(21)24-25-26/h8-16,22H,4-7,17-18H2,1-3H3
InChIKeyZEDIGSGZHDWYIP-UHFFFAOYSA-N
XLogP5.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline
CID 10767901
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
CID 10498683
1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
CID 3772019
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol
CID 3786477
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole?
The IUPAC name of 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole (CID 5132852) is 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole.
What is the SMILES notation for 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole?
The canonical SMILES for 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole is CCCCC(CC(OCC)OCC)(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole?
The InChIKey is ZEDIGSGZHDWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-4-7-17-23(18-22(27-5-2)28-6-3,29-19-13-9-8-10-14-19)26-21-16-12-11-15-20(21)24-25-26/h8-16,22H,4-7,17-18H2,1-3H3.
What are the key properties of 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole?
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole has a molecular weight of 413.59 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole is sourced from PubChem (CID 5132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).