5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C13H13F3N4O — CID 167934501

IUPAC5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1ccccc1Nc1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-3-1-2-4-10(9)17-12-18-11(19-20-12)8-5-6-21-7-8/h1-4,8H,5-7H2,(H2,17,18,19,20)
InChIKeySPWGPIYAMJADHT-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.07
Rot. Bonds3

About 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 167934501) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID167934501
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1ccccc1Nc1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-3-1-2-4-10(9)17-12-18-11(19-20-12)8-5-6-21-7-8/h1-4,8H,5-7H2,(H2,17,18,19,20)
InChIKeySPWGPIYAMJADHT-UHFFFAOYSA-N
XLogP3.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 167934501) is 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1ccccc1Nc1n[nH]c(C2CCOC2)n1.
What is the InChIKey of 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SPWGPIYAMJADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)9-3-1-2-4-10(9)17-12-18-11(19-20-12)8-5-6-21-7-8/h1-4,8H,5-7H2,(H2,17,18,19,20).
What are the key properties of 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 298.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167934501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).