6-methyl-3aH-benzotriazol-5-amine

C7H8N4 — CID 168999365

IUPAC6-methyl-3aH-benzotriazol-5-amine
SMILESCC1=CC2=NN=NC2C=C1N
InChIInChI=1S/C7H8N4/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3,7H,8H2,1H3
InChIKeyIBGKNYSIEKLPAQ-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.98
Rot. Bonds

About 6-methyl-3aH-benzotriazol-5-amine

6-methyl-3aH-benzotriazol-5-amine (PubChem CID 168999365) has the molecular formula C7H8N4 and a molecular weight of 148.17 g/mol. Its IUPAC name is 6-methyl-3aH-benzotriazol-5-amine.

Molecular Properties

Compound Name6-methyl-3aH-benzotriazol-5-amine
PubChem CID168999365
Molecular FormulaC7H8N4
Molecular Weight148.17 g/mol
Exact Mass148.07
IUPAC Name6-methyl-3aH-benzotriazol-5-amine
SMILESCC1=CC2=NN=NC2C=C1N
InChIInChI=1S/C7H8N4/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3,7H,8H2,1H3
InChIKeyIBGKNYSIEKLPAQ-UHFFFAOYSA-N
XLogP0.98
TPSA63.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3aH-benzotriazol-5-amine?
The IUPAC name of 6-methyl-3aH-benzotriazol-5-amine (CID 168999365) is 6-methyl-3aH-benzotriazol-5-amine.
What is the SMILES notation for 6-methyl-3aH-benzotriazol-5-amine?
The canonical SMILES for 6-methyl-3aH-benzotriazol-5-amine is CC1=CC2=NN=NC2C=C1N.
What is the InChIKey of 6-methyl-3aH-benzotriazol-5-amine?
The InChIKey is IBGKNYSIEKLPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3,7H,8H2,1H3.
What are the key properties of 6-methyl-3aH-benzotriazol-5-amine?
6-methyl-3aH-benzotriazol-5-amine has a molecular weight of 148.17 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3aH-benzotriazol-5-amine is sourced from PubChem (CID 168999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).