1-propan-2-yl-3a,7a-dihydrobenzotriazole

C9H13N3 — CID 59299600

IUPAC1-propan-2-yl-3a,7a-dihydrobenzotriazole
SMILESCC(C)N1N=NC2C=CC=CC21
InChIInChI=1S/C9H13N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-9H,1-2H3
InChIKeyQXHFJFFNXMHWTH-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.94
Rot. Bonds1

About 1-propan-2-yl-3a,7a-dihydrobenzotriazole

1-propan-2-yl-3a,7a-dihydrobenzotriazole (PubChem CID 59299600) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-propan-2-yl-3a,7a-dihydrobenzotriazole.

Molecular Properties

Compound Name1-propan-2-yl-3a,7a-dihydrobenzotriazole
PubChem CID59299600
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-propan-2-yl-3a,7a-dihydrobenzotriazole
SMILESCC(C)N1N=NC2C=CC=CC21
InChIInChI=1S/C9H13N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-9H,1-2H3
InChIKeyQXHFJFFNXMHWTH-UHFFFAOYSA-N
XLogP1.94
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3a,7a-dihydrobenzotriazole?
The IUPAC name of 1-propan-2-yl-3a,7a-dihydrobenzotriazole (CID 59299600) is 1-propan-2-yl-3a,7a-dihydrobenzotriazole.
What is the SMILES notation for 1-propan-2-yl-3a,7a-dihydrobenzotriazole?
The canonical SMILES for 1-propan-2-yl-3a,7a-dihydrobenzotriazole is CC(C)N1N=NC2C=CC=CC21.
What is the InChIKey of 1-propan-2-yl-3a,7a-dihydrobenzotriazole?
The InChIKey is QXHFJFFNXMHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-9H,1-2H3.
What are the key properties of 1-propan-2-yl-3a,7a-dihydrobenzotriazole?
1-propan-2-yl-3a,7a-dihydrobenzotriazole has a molecular weight of 163.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3a,7a-dihydrobenzotriazole is sourced from PubChem (CID 59299600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).