5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

C12H11F4N3 — CID 167966325

IUPAC5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(CCC(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C12H11F4N3/c13-9-3-1-8(2-4-9)7-11-17-10(18-19-11)5-6-12(14,15)16/h1-4H,5-7H2,(H,17,18,19)
InChIKeyQBCYOGWNWFHIOC-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.03
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole (PubChem CID 167966325) has the molecular formula C12H11F4N3 and a molecular weight of 273.23 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
PubChem CID167966325
Molecular FormulaC12H11F4N3
Molecular Weight273.23 g/mol
Exact Mass273.09
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
SMILESFc1ccc(Cc2nc(CCC(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C12H11F4N3/c13-9-3-1-8(2-4-9)7-11-17-10(18-19-11)5-6-12(14,15)16/h1-4H,5-7H2,(H,17,18,19)
InChIKeyQBCYOGWNWFHIOC-UHFFFAOYSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole (CID 167966325) is 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole is Fc1ccc(Cc2nc(CCC(F)(F)F)n[nH]2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The InChIKey is QBCYOGWNWFHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3/c13-9-3-1-8(2-4-9)7-11-17-10(18-19-11)5-6-12(14,15)16/h1-4H,5-7H2,(H,17,18,19).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole has a molecular weight of 273.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 167966325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).