ethane;4-(1-phenyltriazol-4-yl)benzaldehyde

C17H17N3O — CID 91438948

IUPACethane;4-(1-phenyltriazol-4-yl)benzaldehyde
SMILESCC.O=Cc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H11N3O.C2H6/c19-11-12-6-8-13(9-7-12)15-10-18(17-16-15)14-4-2-1-3-5-14;1-2/h1-11H;1-2H3
InChIKeyOFTMRLSHBHEEHP-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.77
Rot. Bonds3

About ethane;4-(1-phenyltriazol-4-yl)benzaldehyde

ethane;4-(1-phenyltriazol-4-yl)benzaldehyde (PubChem CID 91438948) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is ethane;4-(1-phenyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Nameethane;4-(1-phenyltriazol-4-yl)benzaldehyde
PubChem CID91438948
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Nameethane;4-(1-phenyltriazol-4-yl)benzaldehyde
SMILESCC.O=Cc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H11N3O.C2H6/c19-11-12-6-8-13(9-7-12)15-10-18(17-16-15)14-4-2-1-3-5-14;1-2/h1-11H;1-2H3
InChIKeyOFTMRLSHBHEEHP-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(1-phenyltriazol-4-yl)benzaldehyde?
The IUPAC name of ethane;4-(1-phenyltriazol-4-yl)benzaldehyde (CID 91438948) is ethane;4-(1-phenyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for ethane;4-(1-phenyltriazol-4-yl)benzaldehyde?
The canonical SMILES for ethane;4-(1-phenyltriazol-4-yl)benzaldehyde is CC.O=Cc1ccc(-c2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of ethane;4-(1-phenyltriazol-4-yl)benzaldehyde?
The InChIKey is OFTMRLSHBHEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O.C2H6/c19-11-12-6-8-13(9-7-12)15-10-18(17-16-15)14-4-2-1-3-5-14;1-2/h1-11H;1-2H3.
What are the key properties of ethane;4-(1-phenyltriazol-4-yl)benzaldehyde?
ethane;4-(1-phenyltriazol-4-yl)benzaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1-phenyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 91438948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).