5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole

C25H27N3O2 — CID 134179259

IUPAC5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
SMILESCc1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H27N3O2/c1-16(2)29-21-10-6-19(7-11-21)23-15-25-24(14-18(23)5)26-27-28(25)20-8-12-22(13-9-20)30-17(3)4/h6-17H,1-5H3
InChIKeyIJAGCCFYWICABV-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.97
Rot. Bonds6

About 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole

5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole (PubChem CID 134179259) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole.

Molecular Properties

Compound Name5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
PubChem CID134179259
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
SMILESCc1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H27N3O2/c1-16(2)29-21-10-6-19(7-11-21)23-15-25-24(14-18(23)5)26-27-28(25)20-8-12-22(13-9-20)30-17(3)4/h6-17H,1-5H3
InChIKeyIJAGCCFYWICABV-UHFFFAOYSA-N
XLogP5.97
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,6-Bis(4-propan-2-yloxyphenyl)benzotriazole
CID 134179628
5-Methyl-1,6-bis(4-propan-2-yloxyphenyl)benzimidazole
CID 134179631
1-[2-(3,4-Dimethylphenoxy)ethyl]benzotriazole
CID 2986045
4-(1-Benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 666341
4-(1H-1,2,3-benzotriazol-1-yl)-5-(2-naphthyloxy)phthalonitrile
CID 1519540
Tetrahydrofluoroene 52
CID 118753642
4-(Benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile
CID 902694
1-(Benzotriazol-1-yl)-3-(4-phenylphenoxy)propan-2-one
CID 132819847
1-(Benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one
CID 132819854
1-(Benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one
CID 132819855
3-(Benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one
CID 134155970
4-Benzotriazol-1-yl-5-(3,4-dimethyl-phenoxy)-phthalonitrile
CID 1043852

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole?
The IUPAC name of 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole (CID 134179259) is 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole.
What is the SMILES notation for 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole?
The canonical SMILES for 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole is Cc1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole?
The InChIKey is IJAGCCFYWICABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16(2)29-21-10-6-19(7-11-21)23-15-25-24(14-18(23)5)26-27-28(25)20-8-12-22(13-9-20)30-17(3)4/h6-17H,1-5H3.
What are the key properties of 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole?
5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole has a molecular weight of 401.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole is sourced from PubChem (CID 134179259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).