3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole

C9H13N3O — CID 134239338

IUPAC3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole
SMILESCOCN1N=NC2=CC=C(C)CC21
InChIInChI=1S/C9H13N3O/c1-7-3-4-8-9(5-7)12(6-13-2)11-10-8/h3-4,9H,5-6H2,1-2H3
InChIKeyUGAOZXDALOOXMH-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.88
Rot. Bonds2

About 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole

3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole (PubChem CID 134239338) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole
PubChem CID134239338
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole
SMILESCOCN1N=NC2=CC=C(C)CC21
InChIInChI=1S/C9H13N3O/c1-7-3-4-8-9(5-7)12(6-13-2)11-10-8/h3-4,9H,5-6H2,1-2H3
InChIKeyUGAOZXDALOOXMH-UHFFFAOYSA-N
XLogP1.88
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole (CID 134239338) is 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole is COCN1N=NC2=CC=C(C)CC21.
What is the InChIKey of 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole?
The InChIKey is UGAOZXDALOOXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7-3-4-8-9(5-7)12(6-13-2)11-10-8/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole?
3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole has a molecular weight of 179.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-methyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).