3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine

C19H24F3N5O2 — CID 153326763

IUPAC3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCC(C)n1nc(N2CC3CCC(C2)C3N)nc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H24F3N5O2/c1-11(2)27-18(28-14-4-3-5-15(8-14)29-19(20,21)22)24-17(25-27)26-9-12-6-7-13(10-26)16(12)23/h3-5,8,11-13,16H,6-7,9-10,23H2,1-2H3
InChIKeyMXJQDPRRCPSZPJ-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.72
Rot. Bonds5

About 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine

3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 153326763) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID153326763
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCC(C)n1nc(N2CC3CCC(C2)C3N)nc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H24F3N5O2/c1-11(2)27-18(28-14-4-3-5-15(8-14)29-19(20,21)22)24-17(25-27)26-9-12-6-7-13(10-26)16(12)23/h3-5,8,11-13,16H,6-7,9-10,23H2,1-2H3
InChIKeyMXJQDPRRCPSZPJ-UHFFFAOYSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine (CID 153326763) is 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine is CC(C)n1nc(N2CC3CCC(C2)C3N)nc1Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is MXJQDPRRCPSZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-11(2)27-18(28-14-4-3-5-15(8-14)29-19(20,21)22)24-17(25-27)26-9-12-6-7-13(10-26)16(12)23/h3-5,8,11-13,16H,6-7,9-10,23H2,1-2H3.
What are the key properties of 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 411.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 153326763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).