1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole

C26H29N3S — CID 134879436

IUPAC1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole
SMILESCCCCC(Cc1ccc(C)cc1)(Sc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C26H29N3S/c1-4-5-18-26(19-22-14-10-20(2)11-15-22,30-23-16-12-21(3)13-17-23)29-25-9-7-6-8-24(25)27-28-29/h6-17H,4-5,18-19H2,1-3H3
InChIKeyMKILZKZXLCVRHW-UHFFFAOYSA-N
MW415.61 g/mol
LogP6.93
Rot. Bonds8

About 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole

1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole (PubChem CID 134879436) has the molecular formula C26H29N3S and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole
PubChem CID134879436
Molecular FormulaC26H29N3S
Molecular Weight415.61 g/mol
Exact Mass415.21
IUPAC Name1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole
SMILESCCCCC(Cc1ccc(C)cc1)(Sc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C26H29N3S/c1-4-5-18-26(19-22-14-10-20(2)11-15-22,30-23-16-12-21(3)13-17-23)29-25-9-7-6-8-24(25)27-28-29/h6-17H,4-5,18-19H2,1-3H3
InChIKeyMKILZKZXLCVRHW-UHFFFAOYSA-N
XLogP6.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-Tritylbenzotriazole
CID 3831542
(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 6475355
1-(1-Phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3766099
1-(1-Phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
CID 3794590
1-[2-(4-Methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole
CID 86168604
1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole
CID 640735
1-[(E)-1-(4-fluorophenyl)-2-methyl-3-propylsulfinylprop-1-enyl]benzotriazole
CID 9614360
[[4-[2-(Benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 10189628
[[4-[2-(Benzotriazol-1-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 59892059
1-[5-[(4-Ethenylphenyl)-difluoromethyl]thiophen-2-yl]benzotriazole
CID 156169041
1-[2-Fluoro-3-(3-methylhexa-1,5-dien-2-yl)-6-methylsulfanylphenyl]benzotriazole
CID 166670823

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole?
The IUPAC name of 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole (CID 134879436) is 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole.
What is the SMILES notation for 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole?
The canonical SMILES for 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole is CCCCC(Cc1ccc(C)cc1)(Sc1ccc(C)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole?
The InChIKey is MKILZKZXLCVRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3S/c1-4-5-18-26(19-22-14-10-20(2)11-15-22,30-23-16-12-21(3)13-17-23)29-25-9-7-6-8-24(25)27-28-29/h6-17H,4-5,18-19H2,1-3H3.
What are the key properties of 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole?
1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole has a molecular weight of 415.61 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole is sourced from PubChem (CID 134879436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).