5-[5-(trifluoromethyl)triazol-1-yl]pentanal

C8H10F3N3O — CID 87814755

IUPAC5-[5-(trifluoromethyl)triazol-1-yl]pentanal
SMILESO=CCCCCn1nncc1C(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)7-6-12-13-14(7)4-2-1-3-5-15/h5-6H,1-4H2
InChIKeyPYURDLMLTXDKPN-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.67
Rot. Bonds5

About 5-[5-(trifluoromethyl)triazol-1-yl]pentanal

5-[5-(trifluoromethyl)triazol-1-yl]pentanal (PubChem CID 87814755) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)triazol-1-yl]pentanal.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)triazol-1-yl]pentanal
PubChem CID87814755
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name5-[5-(trifluoromethyl)triazol-1-yl]pentanal
SMILESO=CCCCCn1nncc1C(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)7-6-12-13-14(7)4-2-1-3-5-15/h5-6H,1-4H2
InChIKeyPYURDLMLTXDKPN-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The IUPAC name of 5-[5-(trifluoromethyl)triazol-1-yl]pentanal (CID 87814755) is 5-[5-(trifluoromethyl)triazol-1-yl]pentanal.
What is the SMILES notation for 5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The canonical SMILES for 5-[5-(trifluoromethyl)triazol-1-yl]pentanal is O=CCCCCn1nncc1C(F)(F)F.
What is the InChIKey of 5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The InChIKey is PYURDLMLTXDKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)7-6-12-13-14(7)4-2-1-3-5-15/h5-6H,1-4H2.
What are the key properties of 5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
5-[5-(trifluoromethyl)triazol-1-yl]pentanal has a molecular weight of 221.18 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)triazol-1-yl]pentanal is sourced from PubChem (CID 87814755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).