4-(benzotriazol-1-yl)-2-phenylbutanal

C16H15N3O — CID 91092912

IUPAC4-(benzotriazol-1-yl)-2-phenylbutanal
SMILESO=CC(CCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O/c20-12-14(13-6-2-1-3-7-13)10-11-19-16-9-5-4-8-15(16)17-18-19/h1-9,12,14H,10-11H2
InChIKeyWKYJVBNYOFSSFG-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.80
Rot. Bonds5

About 4-(benzotriazol-1-yl)-2-phenylbutanal

4-(benzotriazol-1-yl)-2-phenylbutanal (PubChem CID 91092912) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-2-phenylbutanal.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-2-phenylbutanal
PubChem CID91092912
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-(benzotriazol-1-yl)-2-phenylbutanal
SMILESO=CC(CCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O/c20-12-14(13-6-2-1-3-7-13)10-11-19-16-9-5-4-8-15(16)17-18-19/h1-9,12,14H,10-11H2
InChIKeyWKYJVBNYOFSSFG-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185
acetic acid;1-octylbenzotriazole
CID 175150004
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-2-phenylbutanal?
The IUPAC name of 4-(benzotriazol-1-yl)-2-phenylbutanal (CID 91092912) is 4-(benzotriazol-1-yl)-2-phenylbutanal.
What is the SMILES notation for 4-(benzotriazol-1-yl)-2-phenylbutanal?
The canonical SMILES for 4-(benzotriazol-1-yl)-2-phenylbutanal is O=CC(CCn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 4-(benzotriazol-1-yl)-2-phenylbutanal?
The InChIKey is WKYJVBNYOFSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c20-12-14(13-6-2-1-3-7-13)10-11-19-16-9-5-4-8-15(16)17-18-19/h1-9,12,14H,10-11H2.
What are the key properties of 4-(benzotriazol-1-yl)-2-phenylbutanal?
4-(benzotriazol-1-yl)-2-phenylbutanal has a molecular weight of 265.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-2-phenylbutanal is sourced from PubChem (CID 91092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).