1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole

C11H17N3 — CID 146593641

IUPAC1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole
SMILESCC(C)(C)CN1N=NC2CC=CC=C21
InChIInChI=1S/C11H17N3/c1-11(2,3)8-14-10-7-5-4-6-9(10)12-13-14/h4-5,7,9H,6,8H2,1-3H3
InChIKeyKVHYZRITYLICKL-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.93
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole

1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole (PubChem CID 146593641) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole
PubChem CID146593641
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole
SMILESCC(C)(C)CN1N=NC2CC=CC=C21
InChIInChI=1S/C11H17N3/c1-11(2,3)8-14-10-7-5-4-6-9(10)12-13-14/h4-5,7,9H,6,8H2,1-3H3
InChIKeyKVHYZRITYLICKL-UHFFFAOYSA-N
XLogP2.93
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole (CID 146593641) is 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole is CC(C)(C)CN1N=NC2CC=CC=C21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole?
The InChIKey is KVHYZRITYLICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-11(2,3)8-14-10-7-5-4-6-9(10)12-13-14/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole?
1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole has a molecular weight of 191.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 146593641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).