3-[1-(2-fluoroethyl)triazol-4-yl]propanal

C7H10FN3O — CID 118200400

IUPAC3-[1-(2-fluoroethyl)triazol-4-yl]propanal
SMILESO=CCCc1cn(CCF)nn1
InChIInChI=1S/C7H10FN3O/c8-3-4-11-6-7(9-10-11)2-1-5-12/h5-6H,1-4H2
InChIKeyGULRUHDLGJWGLP-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.38
Rot. Bonds5

About 3-[1-(2-fluoroethyl)triazol-4-yl]propanal

3-[1-(2-fluoroethyl)triazol-4-yl]propanal (PubChem CID 118200400) has the molecular formula C7H10FN3O and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-[1-(2-fluoroethyl)triazol-4-yl]propanal.

Molecular Properties

Compound Name3-[1-(2-fluoroethyl)triazol-4-yl]propanal
PubChem CID118200400
Molecular FormulaC7H10FN3O
Molecular Weight171.17 g/mol
Exact Mass171.08
IUPAC Name3-[1-(2-fluoroethyl)triazol-4-yl]propanal
SMILESO=CCCc1cn(CCF)nn1
InChIInChI=1S/C7H10FN3O/c8-3-4-11-6-7(9-10-11)2-1-5-12/h5-6H,1-4H2
InChIKeyGULRUHDLGJWGLP-UHFFFAOYSA-N
XLogP0.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-Fluoroethyl)triazol-4-yl]butan-2-one
CID 59247906
1-[4-(3-Fluoropropyl)triazol-1-yl]butan-2-one
CID 59247921
5-[5-(1,1,2,2,2-Pentafluoroethyl)triazol-1-yl]pentanal
CID 87815007
2-[4-(3-Fluoropropyl)triazol-1-yl]acetaldehyde
CID 122634178
5-[1-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 130383481
2-[2-[1-(2-Fluoroethyl)triazol-4-yl]ethyl]pentanal
CID 135207799
3-[1-(2-Amino-2-oxoethyl)triazol-4-yl]propanamide
CID 171936262
1-[3-(2-Fluoroethyl)triazol-4-yl]propan-2-one
CID 84654022
4,4,4-Trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 107046921
1,1,1-trifluoro-3-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-one
CID 107047005
1,1-Difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047436
1-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-one
CID 57661068

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoroethyl)triazol-4-yl]propanal?
The IUPAC name of 3-[1-(2-fluoroethyl)triazol-4-yl]propanal (CID 118200400) is 3-[1-(2-fluoroethyl)triazol-4-yl]propanal.
What is the SMILES notation for 3-[1-(2-fluoroethyl)triazol-4-yl]propanal?
The canonical SMILES for 3-[1-(2-fluoroethyl)triazol-4-yl]propanal is O=CCCc1cn(CCF)nn1.
What is the InChIKey of 3-[1-(2-fluoroethyl)triazol-4-yl]propanal?
The InChIKey is GULRUHDLGJWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O/c8-3-4-11-6-7(9-10-11)2-1-5-12/h5-6H,1-4H2.
What are the key properties of 3-[1-(2-fluoroethyl)triazol-4-yl]propanal?
3-[1-(2-fluoroethyl)triazol-4-yl]propanal has a molecular weight of 171.17 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoroethyl)triazol-4-yl]propanal is sourced from PubChem (CID 118200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).