5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde

C10H8F2N4O — CID 162785924

IUPAC5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(C(F)F)cn2)c1C=O
InChIInChI=1S/C10H8F2N4O/c1-16-8(5-17)9(14-15-16)7-3-2-6(4-13-7)10(11)12/h2-5,10H,1H3
InChIKeySSPSTBIZIPGXDW-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.63
Rot. Bonds3

About 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde

5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde (PubChem CID 162785924) has the molecular formula C10H8F2N4O and a molecular weight of 238.20 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde
PubChem CID162785924
Molecular FormulaC10H8F2N4O
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(C(F)F)cn2)c1C=O
InChIInChI=1S/C10H8F2N4O/c1-16-8(5-17)9(14-15-16)7-3-2-6(4-13-7)10(11)12/h2-5,10H,1H3
InChIKeySSPSTBIZIPGXDW-UHFFFAOYSA-N
XLogP1.63
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde?
The IUPAC name of 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde (CID 162785924) is 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde?
The canonical SMILES for 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde is Cn1nnc(-c2ccc(C(F)F)cn2)c1C=O.
What is the InChIKey of 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde?
The InChIKey is SSPSTBIZIPGXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O/c1-16-8(5-17)9(14-15-16)7-3-2-6(4-13-7)10(11)12/h2-5,10H,1H3.
What are the key properties of 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde?
5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde has a molecular weight of 238.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-2-pyridinyl]-3-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 162785924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).