1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole

C23H23N3S — CID 4258067

IUPAC1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
SMILESCCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H23N3S/c1-2-17-23(18-19-11-5-3-6-12-19,27-20-13-7-4-8-14-20)26-22-16-10-9-15-21(22)24-25-26/h3-16H,2,17-18H2,1H3
InChIKeyQICCLUOJJWGTNF-UHFFFAOYSA-N
MW373.53 g/mol
LogP5.92
Rot. Bonds7

About 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole

1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole (PubChem CID 4258067) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
PubChem CID4258067
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
SMILESCCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H23N3S/c1-2-17-23(18-19-11-5-3-6-12-19,27-20-13-7-4-8-14-20)26-22-16-10-9-15-21(22)24-25-26/h3-16H,2,17-18H2,1H3
InChIKeyQICCLUOJJWGTNF-UHFFFAOYSA-N
XLogP5.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.92
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-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
benzotriazol-1-yl-bis(4-octylphenyl)methanamine
CID 155230048
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-(4-ethoxy-1-phenylnon-5-en-4-yl)benzotriazole
CID 3849071
1-phenylpentane-2,2-diol
CID 56635388
1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
CID 10839163

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole?
The IUPAC name of 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole (CID 4258067) is 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole.
What is the SMILES notation for 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole?
The canonical SMILES for 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole is CCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole?
The InChIKey is QICCLUOJJWGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3S/c1-2-17-23(18-19-11-5-3-6-12-19,27-20-13-7-4-8-14-20)26-22-16-10-9-15-21(22)24-25-26/h3-16H,2,17-18H2,1H3.
What are the key properties of 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole?
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole has a molecular weight of 373.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole is sourced from PubChem (CID 4258067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).