6,6-dimethylcyclohepta[d]triazol-3-amine

C9H12N4 — CID 123777765

IUPAC6,6-dimethylcyclohepta[d]triazol-3-amine
SMILESCC1(C)C=Cc2nnn(N)c2C=C1
InChIInChI=1S/C9H12N4/c1-9(2)5-3-7-8(4-6-9)13(10)12-11-7/h3-6H,10H2,1-2H3
InChIKeyWESDFQAWMDIQSQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.06
Rot. Bonds

About 6,6-dimethylcyclohepta[d]triazol-3-amine

6,6-dimethylcyclohepta[d]triazol-3-amine (PubChem CID 123777765) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 6,6-dimethylcyclohepta[d]triazol-3-amine.

Molecular Properties

Compound Name6,6-dimethylcyclohepta[d]triazol-3-amine
PubChem CID123777765
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name6,6-dimethylcyclohepta[d]triazol-3-amine
SMILESCC1(C)C=Cc2nnn(N)c2C=C1
InChIInChI=1S/C9H12N4/c1-9(2)5-3-7-8(4-6-9)13(10)12-11-7/h3-6H,10H2,1-2H3
InChIKeyWESDFQAWMDIQSQ-UHFFFAOYSA-N
XLogP1.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylcyclohepta[d]triazol-3-amine?
The IUPAC name of 6,6-dimethylcyclohepta[d]triazol-3-amine (CID 123777765) is 6,6-dimethylcyclohepta[d]triazol-3-amine.
What is the SMILES notation for 6,6-dimethylcyclohepta[d]triazol-3-amine?
The canonical SMILES for 6,6-dimethylcyclohepta[d]triazol-3-amine is CC1(C)C=Cc2nnn(N)c2C=C1.
What is the InChIKey of 6,6-dimethylcyclohepta[d]triazol-3-amine?
The InChIKey is WESDFQAWMDIQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-9(2)5-3-7-8(4-6-9)13(10)12-11-7/h3-6H,10H2,1-2H3.
What are the key properties of 6,6-dimethylcyclohepta[d]triazol-3-amine?
6,6-dimethylcyclohepta[d]triazol-3-amine has a molecular weight of 176.22 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylcyclohepta[d]triazol-3-amine is sourced from PubChem (CID 123777765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).