1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole

C7H9F2N3O — CID 168866411

IUPAC1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole
SMILESC=C(OCC)c1ncnn1C(F)F
InChIInChI=1S/C7H9F2N3O/c1-3-13-5(2)6-10-4-11-12(6)7(8)9/h4,7H,2-3H2,1H3
InChIKeyUXRPZFWZUNOUKP-UHFFFAOYSA-N
MW189.16 g/mol
LogP1.68
Rot. Bonds4

About 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole

1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole (PubChem CID 168866411) has the molecular formula C7H9F2N3O and a molecular weight of 189.16 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole
PubChem CID168866411
Molecular FormulaC7H9F2N3O
Molecular Weight189.16 g/mol
Exact Mass189.07
IUPAC Name1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole
SMILESC=C(OCC)c1ncnn1C(F)F
InChIInChI=1S/C7H9F2N3O/c1-3-13-5(2)6-10-4-11-12(6)7(8)9/h4,7H,2-3H2,1H3
InChIKeyUXRPZFWZUNOUKP-UHFFFAOYSA-N
XLogP1.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole (CID 168866411) is 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole is C=C(OCC)c1ncnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole?
The InChIKey is UXRPZFWZUNOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O/c1-3-13-5(2)6-10-4-11-12(6)7(8)9/h4,7H,2-3H2,1H3.
What are the key properties of 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole?
1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole has a molecular weight of 189.16 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole is sourced from PubChem (CID 168866411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).