1-butyl-5-methoxy-3a,4-dihydrobenzotriazole

C11H17N3O — CID 134239493

IUPAC1-butyl-5-methoxy-3a,4-dihydrobenzotriazole
SMILESCCCCN1N=NC2CC(OC)=CC=C21
InChIInChI=1S/C11H17N3O/c1-3-4-7-14-11-6-5-9(15-2)8-10(11)12-13-14/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyIKJOGNHHGKXLEV-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.66
Rot. Bonds4

About 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole

1-butyl-5-methoxy-3a,4-dihydrobenzotriazole (PubChem CID 134239493) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name1-butyl-5-methoxy-3a,4-dihydrobenzotriazole
PubChem CID134239493
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-butyl-5-methoxy-3a,4-dihydrobenzotriazole
SMILESCCCCN1N=NC2CC(OC)=CC=C21
InChIInChI=1S/C11H17N3O/c1-3-4-7-14-11-6-5-9(15-2)8-10(11)12-13-14/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyIKJOGNHHGKXLEV-UHFFFAOYSA-N
XLogP2.66
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole?
The IUPAC name of 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole (CID 134239493) is 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole?
The canonical SMILES for 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole is CCCCN1N=NC2CC(OC)=CC=C21.
What is the InChIKey of 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole?
The InChIKey is IKJOGNHHGKXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-4-7-14-11-6-5-9(15-2)8-10(11)12-13-14/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole?
1-butyl-5-methoxy-3a,4-dihydrobenzotriazole has a molecular weight of 207.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methoxy-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).