1-[6-(benzotriazol-1-yl)hexyl]benzotriazole

C18H20N6 — CID 3740271

IUPAC1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
SMILESc1ccc2c(c1)nnn2CCCCCCn1nnc2ccccc21
InChIInChI=1S/C18H20N6/c1(7-13-23-17-11-5-3-9-15(17)19-21-23)2-8-14-24-18-12-6-4-10-16(18)20-22-24/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyXBPUQRDHYAUREL-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.44
Rot. Bonds7

About 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole (PubChem CID 3740271) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole.

Molecular Properties

Compound Name1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
PubChem CID3740271
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
SMILESc1ccc2c(c1)nnn2CCCCCCn1nnc2ccccc21
InChIInChI=1S/C18H20N6/c1(7-13-23-17-11-5-3-9-15(17)19-21-23)2-8-14-24-18-12-6-4-10-16(18)20-22-24/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyXBPUQRDHYAUREL-UHFFFAOYSA-N
XLogP3.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
acetic acid;1-octylbenzotriazole
CID 175150004
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole
CID 174721135
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole?
The IUPAC name of 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole (CID 3740271) is 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole.
What is the SMILES notation for 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole?
The canonical SMILES for 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole is c1ccc2c(c1)nnn2CCCCCCn1nnc2ccccc21.
What is the InChIKey of 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole?
The InChIKey is XBPUQRDHYAUREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1(7-13-23-17-11-5-3-9-15(17)19-21-23)2-8-14-24-18-12-6-4-10-16(18)20-22-24/h3-6,9-12H,1-2,7-8,13-14H2.
What are the key properties of 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole?
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole has a molecular weight of 320.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzotriazol-1-yl)hexyl]benzotriazole is sourced from PubChem (CID 3740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).