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

C10H14F3N3O — CID 87815918

IUPAC2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1nncc1C(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-2-8(7-17)4-3-5-16-9(6-14-15-16)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyCRUWBRLQKMPOAS-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.30
Rot. Bonds6

About 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal

2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal (PubChem CID 87815918) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal.

Molecular Properties

Compound Name2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal
PubChem CID87815918
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1nncc1C(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-2-8(7-17)4-3-5-16-9(6-14-15-16)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyCRUWBRLQKMPOAS-UHFFFAOYSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.30
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 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The IUPAC name of 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal (CID 87815918) is 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal.
What is the SMILES notation for 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The canonical SMILES for 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal is CCC(C=O)CCCn1nncc1C(F)(F)F.
What is the InChIKey of 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
The InChIKey is CRUWBRLQKMPOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-8(7-17)4-3-5-16-9(6-14-15-16)10(11,12)13/h6-8H,2-5H2,1H3.
What are the key properties of 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal?
2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal has a molecular weight of 249.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal is sourced from PubChem (CID 87815918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).