2H-benzotriazole;phenol;prop-2-enylbenzene

C21H21N3O — CID 175270821

IUPAC2H-benzotriazole;phenol;prop-2-enylbenzene
SMILESC=CCc1ccccc1.Oc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C9H10.C6H5N3.C6H6O/c1-2-6-9-7-4-3-5-8-9;1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h2-5,7-8H,1,6H2;1-4H,(H,7,8,9);1-5,7H
InChIKeyQZFJIONADRMRAY-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.77
Rot. Bonds2

About 2H-benzotriazole;phenol;prop-2-enylbenzene

2H-benzotriazole;phenol;prop-2-enylbenzene (PubChem CID 175270821) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2H-benzotriazole;phenol;prop-2-enylbenzene.

Molecular Properties

Compound Name2H-benzotriazole;phenol;prop-2-enylbenzene
PubChem CID175270821
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2H-benzotriazole;phenol;prop-2-enylbenzene
SMILESC=CCc1ccccc1.Oc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C9H10.C6H5N3.C6H6O/c1-2-6-9-7-4-3-5-8-9;1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h2-5,7-8H,1,6H2;1-4H,(H,7,8,9);1-5,7H
InChIKeyQZFJIONADRMRAY-UHFFFAOYSA-N
XLogP4.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-diol;2H-benzotriazole
CID 160549478
prop-2-enylbenzene;silicic acid;sulfane
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prop-2-enylbenzene
CID 159998516
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808
CID 173215164
CID 173215164
2H-cyclodeca[d]triazole
CID 135280907
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
2H-benzotriazole;1,1'-biphenyl
CID 161096180
benzene;hydroxy(oxo)phosphanium;prop-2-enylbenzene
CID 173443660
2-propan-2-ylphenol;prop-2-enylbenzene
CID 175237789
4-(4-phenylbut-2-enyl)phenol
CID 66608492

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;phenol;prop-2-enylbenzene?
The IUPAC name of 2H-benzotriazole;phenol;prop-2-enylbenzene (CID 175270821) is 2H-benzotriazole;phenol;prop-2-enylbenzene.
What is the SMILES notation for 2H-benzotriazole;phenol;prop-2-enylbenzene?
The canonical SMILES for 2H-benzotriazole;phenol;prop-2-enylbenzene is C=CCc1ccccc1.Oc1ccccc1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;phenol;prop-2-enylbenzene?
The InChIKey is QZFJIONADRMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C6H5N3.C6H6O/c1-2-6-9-7-4-3-5-8-9;1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h2-5,7-8H,1,6H2;1-4H,(H,7,8,9);1-5,7H.
What are the key properties of 2H-benzotriazole;phenol;prop-2-enylbenzene?
2H-benzotriazole;phenol;prop-2-enylbenzene has a molecular weight of 331.42 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;phenol;prop-2-enylbenzene is sourced from PubChem (CID 175270821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).