1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole

C18H22N4O — CID 166703380

IUPAC1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole
SMILESCCCOC(CCC)c1ccc(-n2nnc3ccccc32)nc1
InChIInChI=1S/C18H22N4O/c1-3-7-17(23-12-4-2)14-10-11-18(19-13-14)22-16-9-6-5-8-15(16)20-21-22/h5-6,8-11,13,17H,3-4,7,12H2,1-2H3
InChIKeyKKSXUAOQUKMORW-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.08
Rot. Bonds7

About 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole

1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole (PubChem CID 166703380) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole.

Molecular Properties

Compound Name1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole
PubChem CID166703380
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole
SMILESCCCOC(CCC)c1ccc(-n2nnc3ccccc32)nc1
InChIInChI=1S/C18H22N4O/c1-3-7-17(23-12-4-2)14-10-11-18(19-13-14)22-16-9-6-5-8-15(16)20-21-22/h5-6,8-11,13,17H,3-4,7,12H2,1-2H3
InChIKeyKKSXUAOQUKMORW-UHFFFAOYSA-N
XLogP4.08
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzotriazol-1-yl)pyridin-3-amine
CID 29082003
1-(5-chloro-2-pyridinyl)benzotriazole
CID 12588335
1-[5-(chloromethyl)-2-pyridinyl]benzotriazole
CID 61257847
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
1-(6-ethyl-3-pyridinyl)benzotriazole
CID 71251424
2-(benzotriazol-1-yl)-6-propan-2-ylquinoline
CID 166442505
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
[4-(benzotriazol-1-yl)-6-propoxy-1,3,5-triazin-2-yl]hydrazine
CID 80901279
1-(6-chloropyridazin-3-yl)benzotriazole
CID 43213118
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole?
The IUPAC name of 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole (CID 166703380) is 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole.
What is the SMILES notation for 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole?
The canonical SMILES for 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole is CCCOC(CCC)c1ccc(-n2nnc3ccccc32)nc1.
What is the InChIKey of 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole?
The InChIKey is KKSXUAOQUKMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-7-17(23-12-4-2)14-10-11-18(19-13-14)22-16-9-6-5-8-15(16)20-21-22/h5-6,8-11,13,17H,3-4,7,12H2,1-2H3.
What are the key properties of 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole?
1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole has a molecular weight of 310.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-propoxybutyl)-2-pyridinyl]benzotriazole is sourced from PubChem (CID 166703380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).