2H-benzotriazole;hexylbenzene

C18H23N3 — CID 158994686

IUPAC2H-benzotriazole;hexylbenzene
SMILESCCCCCCc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H18.C6H5N3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-6-5(3-1)7-9-8-6/h5,7-8,10-11H,2-4,6,9H2,1H3;1-4H,(H,7,8,9)
InChIKeyJQOZIAHAPSSPAD-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.77
Rot. Bonds5

About 2H-benzotriazole;hexylbenzene

2H-benzotriazole;hexylbenzene (PubChem CID 158994686) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2H-benzotriazole;hexylbenzene.

Molecular Properties

Compound Name2H-benzotriazole;hexylbenzene
PubChem CID158994686
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2H-benzotriazole;hexylbenzene
SMILESCCCCCCc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H18.C6H5N3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-6-5(3-1)7-9-8-6/h5,7-8,10-11H,2-4,6,9H2,1H3;1-4H,(H,7,8,9)
InChIKeyJQOZIAHAPSSPAD-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678
acetylene;dodecylbenzene;ethane
CID 91021097

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;hexylbenzene?
The IUPAC name of 2H-benzotriazole;hexylbenzene (CID 158994686) is 2H-benzotriazole;hexylbenzene.
What is the SMILES notation for 2H-benzotriazole;hexylbenzene?
The canonical SMILES for 2H-benzotriazole;hexylbenzene is CCCCCCc1ccccc1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;hexylbenzene?
The InChIKey is JQOZIAHAPSSPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C6H5N3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-6-5(3-1)7-9-8-6/h5,7-8,10-11H,2-4,6,9H2,1H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;hexylbenzene?
2H-benzotriazole;hexylbenzene has a molecular weight of 281.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;hexylbenzene is sourced from PubChem (CID 158994686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).