1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole

C18H13F6N3O — CID 162644367

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C18H13F6N3O/c1-28-15-4-2-12(3-5-15)16-10-27(26-25-16)9-11-6-13(17(19,20)21)8-14(7-11)18(22,23)24/h2-8,10H,9H2,1H3
InChIKeyMEICXGLBKRSELJ-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.04
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole (PubChem CID 162644367) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole
PubChem CID162644367
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C18H13F6N3O/c1-28-15-4-2-12(3-5-15)16-10-27(26-25-16)9-11-6-13(17(19,20)21)8-14(7-11)18(22,23)24/h2-8,10H,9H2,1H3
InChIKeyMEICXGLBKRSELJ-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole (CID 162644367) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole?
The InChIKey is MEICXGLBKRSELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c1-28-15-4-2-12(3-5-15)16-10-27(26-25-16)9-11-6-13(17(19,20)21)8-14(7-11)18(22,23)24/h2-8,10H,9H2,1H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole has a molecular weight of 401.31 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 162644367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).