4-(1,1-difluoropropoxymethyl)-1-phenyltriazole

C12H13F2N3O — CID 90125010

IUPAC4-(1,1-difluoropropoxymethyl)-1-phenyltriazole
SMILESCCC(F)(F)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H13F2N3O/c1-2-12(13,14)18-9-10-8-17(16-15-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeyPRMZSGFUTJVQME-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.79
Rot. Bonds5

About 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole

4-(1,1-difluoropropoxymethyl)-1-phenyltriazole (PubChem CID 90125010) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole.

Molecular Properties

Compound Name4-(1,1-difluoropropoxymethyl)-1-phenyltriazole
PubChem CID90125010
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(1,1-difluoropropoxymethyl)-1-phenyltriazole
SMILESCCC(F)(F)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H13F2N3O/c1-2-12(13,14)18-9-10-8-17(16-15-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeyPRMZSGFUTJVQME-UHFFFAOYSA-N
XLogP2.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole?
The IUPAC name of 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole (CID 90125010) is 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole.
What is the SMILES notation for 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole?
The canonical SMILES for 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole is CCC(F)(F)OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole?
The InChIKey is PRMZSGFUTJVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-12(13,14)18-9-10-8-17(16-15-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3.
What are the key properties of 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole?
4-(1,1-difluoropropoxymethyl)-1-phenyltriazole has a molecular weight of 253.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropoxymethyl)-1-phenyltriazole is sourced from PubChem (CID 90125010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).