1-ethyl-5,5-dimethylcyclohepta[d]triazole

C11H15N3 — CID 139541005

IUPAC1-ethyl-5,5-dimethylcyclohepta[d]triazole
SMILESCCn1nnc2c1=CC=CC(C)(C)C=2
InChIInChI=1S/C11H15N3/c1-4-14-10-6-5-7-11(2,3)8-9(10)12-13-14/h5-8H,4H2,1-3H3
InChIKeyBHLDBTJGTYECEZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP0.46
Rot. Bonds1

About 1-ethyl-5,5-dimethylcyclohepta[d]triazole

1-ethyl-5,5-dimethylcyclohepta[d]triazole (PubChem CID 139541005) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-ethyl-5,5-dimethylcyclohepta[d]triazole.

Molecular Properties

Compound Name1-ethyl-5,5-dimethylcyclohepta[d]triazole
PubChem CID139541005
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name1-ethyl-5,5-dimethylcyclohepta[d]triazole
SMILESCCn1nnc2c1=CC=CC(C)(C)C=2
InChIInChI=1S/C11H15N3/c1-4-14-10-6-5-7-11(2,3)8-9(10)12-13-14/h5-8H,4H2,1-3H3
InChIKeyBHLDBTJGTYECEZ-UHFFFAOYSA-N
XLogP0.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,5-dimethylcyclohepta[d]triazole?
The IUPAC name of 1-ethyl-5,5-dimethylcyclohepta[d]triazole (CID 139541005) is 1-ethyl-5,5-dimethylcyclohepta[d]triazole.
What is the SMILES notation for 1-ethyl-5,5-dimethylcyclohepta[d]triazole?
The canonical SMILES for 1-ethyl-5,5-dimethylcyclohepta[d]triazole is CCn1nnc2c1=CC=CC(C)(C)C=2.
What is the InChIKey of 1-ethyl-5,5-dimethylcyclohepta[d]triazole?
The InChIKey is BHLDBTJGTYECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-4-14-10-6-5-7-11(2,3)8-9(10)12-13-14/h5-8H,4H2,1-3H3.
What are the key properties of 1-ethyl-5,5-dimethylcyclohepta[d]triazole?
1-ethyl-5,5-dimethylcyclohepta[d]triazole has a molecular weight of 189.26 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,5-dimethylcyclohepta[d]triazole is sourced from PubChem (CID 139541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).