6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole

C7H11N3 — CID 142701474

IUPAC6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole
SMILESCC1=CCC2NNNC2=C1
InChIInChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2,4,6,8-10H,3H2,1H3
InChIKeyUUACKSRCNIEFQL-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.20
Rot. Bonds

About 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole

6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole (PubChem CID 142701474) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole.

Molecular Properties

Compound Name6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole
PubChem CID142701474
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole
SMILESCC1=CCC2NNNC2=C1
InChIInChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2,4,6,8-10H,3H2,1H3
InChIKeyUUACKSRCNIEFQL-UHFFFAOYSA-N
XLogP0.20
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The IUPAC name of 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole (CID 142701474) is 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole.
What is the SMILES notation for 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The canonical SMILES for 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole is CC1=CCC2NNNC2=C1.
What is the InChIKey of 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The InChIKey is UUACKSRCNIEFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2,4,6,8-10H,3H2,1H3.
What are the key properties of 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole has a molecular weight of 137.19 g/mol, XLogP of 0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole is sourced from PubChem (CID 142701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).