1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole

C18H16F3N3O3 — CID 138320044

IUPAC1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(O[11CH3])cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3/i1-1
InChIKeyYBEGHAAVDAFSSE-BJUDXGSMSA-N
MW378.34 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole

1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole (PubChem CID 138320044) has the molecular formula C18H16F3N3O3 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
PubChem CID138320044
Molecular FormulaC18H16F3N3O3
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(O[11CH3])cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3/i1-1
InChIKeyYBEGHAAVDAFSSE-BJUDXGSMSA-N
XLogP3.89
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole (CID 138320044) is 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole is COc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(O[11CH3])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The InChIKey is YBEGHAAVDAFSSE-BJUDXGSMSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3/i1-1.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole has a molecular weight of 378.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole is sourced from PubChem (CID 138320044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).