3-methyl-1,2,3a,7a-tetrahydrobenzotriazole

C7H11N3 — CID 142961838

IUPAC3-methyl-1,2,3a,7a-tetrahydrobenzotriazole
SMILESCN1NNC2C=CC=CC21
InChIInChI=1S/C7H11N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-9H,1H3
InChIKeyRCQHBTMVHAHKOI-UHFFFAOYSA-N
MW137.19 g/mol
LogP-0.20
Rot. Bonds

About 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole

3-methyl-1,2,3a,7a-tetrahydrobenzotriazole (PubChem CID 142961838) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole.

Molecular Properties

Compound Name3-methyl-1,2,3a,7a-tetrahydrobenzotriazole
PubChem CID142961838
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name3-methyl-1,2,3a,7a-tetrahydrobenzotriazole
SMILESCN1NNC2C=CC=CC21
InChIInChI=1S/C7H11N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-9H,1H3
InChIKeyRCQHBTMVHAHKOI-UHFFFAOYSA-N
XLogP-0.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole?
The IUPAC name of 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole (CID 142961838) is 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole.
What is the SMILES notation for 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole?
The canonical SMILES for 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole is CN1NNC2C=CC=CC21.
What is the InChIKey of 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole?
The InChIKey is RCQHBTMVHAHKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-9H,1H3.
What are the key properties of 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole?
3-methyl-1,2,3a,7a-tetrahydrobenzotriazole has a molecular weight of 137.19 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3a,7a-tetrahydrobenzotriazole is sourced from PubChem (CID 142961838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).