1-prop-1-en-2-ylbenzotriazole

C9H9N3 — CID 3758642

IUPAC1-prop-1-en-2-ylbenzotriazole
SMILESC=C(C)n1nnc2ccccc21
InChIInChI=1S/C9H9N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-6H,1H2,2H3
InChIKeyKKFDOVVVOCWGIE-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.92
Rot. Bonds1

About 1-prop-1-en-2-ylbenzotriazole

1-prop-1-en-2-ylbenzotriazole (PubChem CID 3758642) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-prop-1-en-2-ylbenzotriazole.

Molecular Properties

Compound Name1-prop-1-en-2-ylbenzotriazole
PubChem CID3758642
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1-prop-1-en-2-ylbenzotriazole
SMILESC=C(C)n1nnc2ccccc21
InChIInChI=1S/C9H9N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-6H,1H2,2H3
InChIKeyKKFDOVVVOCWGIE-UHFFFAOYSA-N
XLogP1.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-prop-1-en-2-ylbenzotriazole?
The IUPAC name of 1-prop-1-en-2-ylbenzotriazole (CID 3758642) is 1-prop-1-en-2-ylbenzotriazole.
What is the SMILES notation for 1-prop-1-en-2-ylbenzotriazole?
The canonical SMILES for 1-prop-1-en-2-ylbenzotriazole is C=C(C)n1nnc2ccccc21.
What is the InChIKey of 1-prop-1-en-2-ylbenzotriazole?
The InChIKey is KKFDOVVVOCWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-6H,1H2,2H3.
What are the key properties of 1-prop-1-en-2-ylbenzotriazole?
1-prop-1-en-2-ylbenzotriazole has a molecular weight of 159.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-ylbenzotriazole is sourced from PubChem (CID 3758642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).