5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine

C15H17F3N4O2 — CID 154785079

IUPAC5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Oc1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)24-12-3-1-10(2-4-12)9-19-14-20-13(21-22-14)11-5-7-23-8-6-11/h1-4,11H,5-9H2,(H2,19,20,21,22)
InChIKeyQUPSKSSGKUJBHS-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.21
Rot. Bonds5

About 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine

5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 154785079) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine
PubChem CID154785079
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Oc1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)24-12-3-1-10(2-4-12)9-19-14-20-13(21-22-14)11-5-7-23-8-6-11/h1-4,11H,5-9H2,(H2,19,20,21,22)
InChIKeyQUPSKSSGKUJBHS-UHFFFAOYSA-N
XLogP3.21
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine (CID 154785079) is 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)Oc1ccc(CNc2n[nH]c(C3CCOCC3)n2)cc1.
What is the InChIKey of 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is QUPSKSSGKUJBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)24-12-3-1-10(2-4-12)9-19-14-20-13(21-22-14)11-5-7-23-8-6-11/h1-4,11H,5-9H2,(H2,19,20,21,22).
What are the key properties of 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine?
5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 342.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 154785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).