2-(5-methyl-2-tridecoxyphenyl)benzotriazole

C26H37N3O — CID 59946740

IUPAC2-(5-methyl-2-tridecoxyphenyl)benzotriazole
SMILESCCCCCCCCCCCCCOc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C26H37N3O/c1-3-4-5-6-7-8-9-10-11-12-15-20-30-26-19-18-22(2)21-25(26)29-27-23-16-13-14-17-24(23)28-29/h13-14,16-19,21H,3-12,15,20H2,1-2H3
InChIKeyPTEXXEADPWUVID-UHFFFAOYSA-N
MW407.60 g/mol
LogP7.42
Rot. Bonds14

About 2-(5-methyl-2-tridecoxyphenyl)benzotriazole

2-(5-methyl-2-tridecoxyphenyl)benzotriazole (PubChem CID 59946740) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-(5-methyl-2-tridecoxyphenyl)benzotriazole.

Molecular Properties

Compound Name2-(5-methyl-2-tridecoxyphenyl)benzotriazole
PubChem CID59946740
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name2-(5-methyl-2-tridecoxyphenyl)benzotriazole
SMILESCCCCCCCCCCCCCOc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C26H37N3O/c1-3-4-5-6-7-8-9-10-11-12-15-20-30-26-19-18-22(2)21-25(26)29-27-23-16-13-14-17-24(23)28-29/h13-14,16-19,21H,3-12,15,20H2,1-2H3
InChIKeyPTEXXEADPWUVID-UHFFFAOYSA-N
XLogP7.42
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
CID 126655961
2-(4-butoxynaphthalen-1-yl)benzotriazole
CID 59307512
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
CID 58625645
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
CID 171768405
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea
CID 5298641
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-tridecoxyphenyl)benzotriazole?
The IUPAC name of 2-(5-methyl-2-tridecoxyphenyl)benzotriazole (CID 59946740) is 2-(5-methyl-2-tridecoxyphenyl)benzotriazole.
What is the SMILES notation for 2-(5-methyl-2-tridecoxyphenyl)benzotriazole?
The canonical SMILES for 2-(5-methyl-2-tridecoxyphenyl)benzotriazole is CCCCCCCCCCCCCOc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of 2-(5-methyl-2-tridecoxyphenyl)benzotriazole?
The InChIKey is PTEXXEADPWUVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-3-4-5-6-7-8-9-10-11-12-15-20-30-26-19-18-22(2)21-25(26)29-27-23-16-13-14-17-24(23)28-29/h13-14,16-19,21H,3-12,15,20H2,1-2H3.
What are the key properties of 2-(5-methyl-2-tridecoxyphenyl)benzotriazole?
2-(5-methyl-2-tridecoxyphenyl)benzotriazole has a molecular weight of 407.60 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-tridecoxyphenyl)benzotriazole is sourced from PubChem (CID 59946740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).