prop-2-enylbenzene;2H-triazole

C11H13N3 — CID 70189089

IUPACprop-2-enylbenzene;2H-triazole
SMILESC=CCc1ccccc1.c1cn[nH]n1
InChIInChI=1S/C9H10.C2H3N3/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1/h2-5,7-8H,1,6H2;1-2H,(H,3,4,5)
InChIKeyULPBRTMLXRDOKM-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.22
Rot. Bonds2

About prop-2-enylbenzene;2H-triazole

prop-2-enylbenzene;2H-triazole (PubChem CID 70189089) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is prop-2-enylbenzene;2H-triazole.

Molecular Properties

Compound Nameprop-2-enylbenzene;2H-triazole
PubChem CID70189089
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Nameprop-2-enylbenzene;2H-triazole
SMILESC=CCc1ccccc1.c1cn[nH]n1
InChIInChI=1S/C9H10.C2H3N3/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1/h2-5,7-8H,1,6H2;1-2H,(H,3,4,5)
InChIKeyULPBRTMLXRDOKM-UHFFFAOYSA-N
XLogP2.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enylbenzene;2H-triazole?
The IUPAC name of prop-2-enylbenzene;2H-triazole (CID 70189089) is prop-2-enylbenzene;2H-triazole.
What is the SMILES notation for prop-2-enylbenzene;2H-triazole?
The canonical SMILES for prop-2-enylbenzene;2H-triazole is C=CCc1ccccc1.c1cn[nH]n1.
What is the InChIKey of prop-2-enylbenzene;2H-triazole?
The InChIKey is ULPBRTMLXRDOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C2H3N3/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1/h2-5,7-8H,1,6H2;1-2H,(H,3,4,5).
What are the key properties of prop-2-enylbenzene;2H-triazole?
prop-2-enylbenzene;2H-triazole has a molecular weight of 187.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylbenzene;2H-triazole is sourced from PubChem (CID 70189089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).