7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole

C10H15N3 — CID 134239562

IUPAC7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
SMILESCC1=C2N=NN(C(C)C)C2CC=C1
InChIInChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3
InChIKeyYBJKNPOUOAICPP-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.68
Rot. Bonds1

About 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole

7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole (PubChem CID 134239562) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
PubChem CID134239562
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
SMILESCC1=C2N=NN(C(C)C)C2CC=C1
InChIInChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3
InChIKeyYBJKNPOUOAICPP-UHFFFAOYSA-N
XLogP2.68
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?
The IUPAC name of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole (CID 134239562) is 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole is CC1=C2N=NN(C(C)C)C2CC=C1.
What is the InChIKey of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?
The InChIKey is YBJKNPOUOAICPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?
7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole has a molecular weight of 177.25 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).