N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine

C16H19F3N4O2 — CID 167930167

IUPACN-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESFC(F)(F)COc1ccc(CNCc2nc(C3CCCO3)n[nH]2)cc1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)10-25-12-5-3-11(4-6-12)8-20-9-14-21-15(23-22-14)13-2-1-7-24-13/h3-6,13,20H,1-2,7-10H2,(H,21,22,23)
InChIKeyVRFNQSBPDKIWDO-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.89
Rot. Bonds7

About N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine

N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine (PubChem CID 167930167) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine
PubChem CID167930167
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC NameN-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESFC(F)(F)COc1ccc(CNCc2nc(C3CCCO3)n[nH]2)cc1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)10-25-12-5-3-11(4-6-12)8-20-9-14-21-15(23-22-14)13-2-1-7-24-13/h3-6,13,20H,1-2,7-10H2,(H,21,22,23)
InChIKeyVRFNQSBPDKIWDO-UHFFFAOYSA-N
XLogP2.89
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The IUPAC name of N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine (CID 167930167) is N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine.
What is the SMILES notation for N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The canonical SMILES for N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine is FC(F)(F)COc1ccc(CNCc2nc(C3CCCO3)n[nH]2)cc1.
What is the InChIKey of N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The InChIKey is VRFNQSBPDKIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)10-25-12-5-3-11(4-6-12)8-20-9-14-21-15(23-22-14)13-2-1-7-24-13/h3-6,13,20H,1-2,7-10H2,(H,21,22,23).
What are the key properties of N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine has a molecular weight of 356.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 167930167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).