2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile

C6H3F3N4O — CID 82206593

IUPAC2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)5-4(3-14)11-12-13(5)2-1-10/h3H,2H2
InChIKeyTXJMSTRPCXAAFG-UHFFFAOYSA-N
MW204.11 g/mol
LogP0.63
Rot. Bonds2

About 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile

2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile (PubChem CID 82206593) has the molecular formula C6H3F3N4O and a molecular weight of 204.11 g/mol. Its IUPAC name is 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile
PubChem CID82206593
Molecular FormulaC6H3F3N4O
Molecular Weight204.11 g/mol
Exact Mass204.03
IUPAC Name2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)5-4(3-14)11-12-13(5)2-1-10/h3H,2H2
InChIKeyTXJMSTRPCXAAFG-UHFFFAOYSA-N
XLogP0.63
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 50.63
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 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile (CID 82206593) is 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile is N#CCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile?
The InChIKey is TXJMSTRPCXAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N4O/c7-6(8,9)5-4(3-14)11-12-13(5)2-1-10/h3H,2H2.
What are the key properties of 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile?
2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile has a molecular weight of 204.11 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-5-(trifluoromethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).