1-(difluoromethyl)-5-ethynyltriazole

C5H3F2N3 — CID 165377004

IUPAC1-(difluoromethyl)-5-ethynyltriazole
SMILESC#Cc1cnnn1C(F)F
InChIInChI=1S/C5H3F2N3/c1-2-4-3-8-9-10(4)5(6)7/h1,3,5H
InChIKeyRFHNTNAVEFDOBR-UHFFFAOYSA-N
MW143.10 g/mol
LogP0.65
Rot. Bonds1

About 1-(difluoromethyl)-5-ethynyltriazole

1-(difluoromethyl)-5-ethynyltriazole (PubChem CID 165377004) has the molecular formula C5H3F2N3 and a molecular weight of 143.10 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-ethynyltriazole.

Molecular Properties

Compound Name1-(difluoromethyl)-5-ethynyltriazole
PubChem CID165377004
Molecular FormulaC5H3F2N3
Molecular Weight143.10 g/mol
Exact Mass143.03
IUPAC Name1-(difluoromethyl)-5-ethynyltriazole
SMILESC#Cc1cnnn1C(F)F
InChIInChI=1S/C5H3F2N3/c1-2-4-3-8-9-10(4)5(6)7/h1,3,5H
InChIKeyRFHNTNAVEFDOBR-UHFFFAOYSA-N
XLogP0.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-ethynyltriazole?
The IUPAC name of 1-(difluoromethyl)-5-ethynyltriazole (CID 165377004) is 1-(difluoromethyl)-5-ethynyltriazole.
What is the SMILES notation for 1-(difluoromethyl)-5-ethynyltriazole?
The canonical SMILES for 1-(difluoromethyl)-5-ethynyltriazole is C#Cc1cnnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-ethynyltriazole?
The InChIKey is RFHNTNAVEFDOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2N3/c1-2-4-3-8-9-10(4)5(6)7/h1,3,5H.
What are the key properties of 1-(difluoromethyl)-5-ethynyltriazole?
1-(difluoromethyl)-5-ethynyltriazole has a molecular weight of 143.10 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-ethynyltriazole is sourced from PubChem (CID 165377004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).