5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde

C10H7F2N3O — CID 90021337

IUPAC5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(F)c(F)c2)c1C=O
InChIInChI=1S/C10H7F2N3O/c1-15-9(5-16)10(13-14-15)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyIQUPBTWTQNOEPK-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.57
Rot. Bonds2

About 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde

5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde (PubChem CID 90021337) has the molecular formula C10H7F2N3O and a molecular weight of 223.18 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde
PubChem CID90021337
Molecular FormulaC10H7F2N3O
Molecular Weight223.18 g/mol
Exact Mass223.06
IUPAC Name5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(F)c(F)c2)c1C=O
InChIInChI=1S/C10H7F2N3O/c1-15-9(5-16)10(13-14-15)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyIQUPBTWTQNOEPK-UHFFFAOYSA-N
XLogP1.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.57
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 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde (CID 90021337) is 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde is Cn1nnc(-c2ccc(F)c(F)c2)c1C=O.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde?
The InChIKey is IQUPBTWTQNOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O/c1-15-9(5-16)10(13-14-15)6-2-3-7(11)8(12)4-6/h2-5H,1H3.
What are the key properties of 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde?
5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde has a molecular weight of 223.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 90021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).