3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine

C9H9N7 — CID 141394403

IUPAC3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine
SMILESCn1nnc2ccc(Nn3cncn3)cc21
InChIInChI=1S/C9H9N7/c1-15-9-4-7(2-3-8(9)12-14-15)13-16-6-10-5-11-16/h2-6,13H,1H3
InChIKeyQHODVJNFRHJAQA-UHFFFAOYSA-N
MW215.22 g/mol
LogP0.44
Rot. Bonds2

About 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine

3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine (PubChem CID 141394403) has the molecular formula C9H9N7 and a molecular weight of 215.22 g/mol. Its IUPAC name is 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine
PubChem CID141394403
Molecular FormulaC9H9N7
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Name3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine
SMILESCn1nnc2ccc(Nn3cncn3)cc21
InChIInChI=1S/C9H9N7/c1-15-9-4-7(2-3-8(9)12-14-15)13-16-6-10-5-11-16/h2-6,13H,1H3
InChIKeyQHODVJNFRHJAQA-UHFFFAOYSA-N
XLogP0.44
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine?
The IUPAC name of 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine (CID 141394403) is 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine.
What is the SMILES notation for 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine?
The canonical SMILES for 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine is Cn1nnc2ccc(Nn3cncn3)cc21.
What is the InChIKey of 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine?
The InChIKey is QHODVJNFRHJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7/c1-15-9-4-7(2-3-8(9)12-14-15)13-16-6-10-5-11-16/h2-6,13H,1H3.
What are the key properties of 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine?
3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine has a molecular weight of 215.22 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine is sourced from PubChem (CID 141394403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).