1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole

C20H16F3N5O — CID 11188746

IUPAC1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole
SMILESCc1cc(-c2ncn(C)n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O/c1-13-10-17(19-24-12-27(2)26-19)25-28(13)15-7-5-6-14(11-15)16-8-3-4-9-18(16)29-20(21,22)23/h3-12H,1-2H3
InChIKeyTWEGDORWMXIVCI-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.54
Rot. Bonds4

About 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole

1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole (PubChem CID 11188746) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole
PubChem CID11188746
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole
SMILESCc1cc(-c2ncn(C)n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O/c1-13-10-17(19-24-12-27(2)26-19)25-28(13)15-7-5-6-14(11-15)16-8-3-4-9-18(16)29-20(21,22)23/h3-12H,1-2H3
InChIKeyTWEGDORWMXIVCI-UHFFFAOYSA-N
XLogP4.54
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole (CID 11188746) is 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole is Cc1cc(-c2ncn(C)n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole?
The InChIKey is TWEGDORWMXIVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-13-10-17(19-24-12-27(2)26-19)25-28(13)15-7-5-6-14(11-15)16-8-3-4-9-18(16)29-20(21,22)23/h3-12H,1-2H3.
What are the key properties of 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole?
1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole has a molecular weight of 399.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-1,2,4-triazole is sourced from PubChem (CID 11188746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).