5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole

C11H17N3 — CID 59830038

IUPAC5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole
SMILESCC1=CC2=NN(C(C)C)NC2C=C1C
InChIInChI=1S/C11H17N3/c1-7(2)14-12-10-5-8(3)9(4)6-11(10)13-14/h5-7,10,12H,1-4H3
InChIKeyINWYTNYEWZWALC-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.85
Rot. Bonds1

About 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole

5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole (PubChem CID 59830038) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole.

Molecular Properties

Compound Name5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole
PubChem CID59830038
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole
SMILESCC1=CC2=NN(C(C)C)NC2C=C1C
InChIInChI=1S/C11H17N3/c1-7(2)14-12-10-5-8(3)9(4)6-11(10)13-14/h5-7,10,12H,1-4H3
InChIKeyINWYTNYEWZWALC-UHFFFAOYSA-N
XLogP1.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole?
The IUPAC name of 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole (CID 59830038) is 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole.
What is the SMILES notation for 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole?
The canonical SMILES for 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole is CC1=CC2=NN(C(C)C)NC2C=C1C.
What is the InChIKey of 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole?
The InChIKey is INWYTNYEWZWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-7(2)14-12-10-5-8(3)9(4)6-11(10)13-14/h5-7,10,12H,1-4H3.
What are the key properties of 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole?
5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole has a molecular weight of 191.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-propan-2-yl-1,7a-dihydrobenzotriazole is sourced from PubChem (CID 59830038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).