1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C18H16F3N3O — CID 121379983

IUPAC1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(COCc2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-24-17(14-7-9-15(10-8-14)18(19,20)21)22-16(23-24)12-25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUAPSZYCUIMUGKW-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.22
Rot. Bonds5

About 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 121379983) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID121379983
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(COCc2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-24-17(14-7-9-15(10-8-14)18(19,20)21)22-16(23-24)12-25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUAPSZYCUIMUGKW-UHFFFAOYSA-N
XLogP4.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 121379983) is 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1nc(COCc2ccccc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UAPSZYCUIMUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-24-17(14-7-9-15(10-8-14)18(19,20)21)22-16(23-24)12-25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 347.34 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 121379983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).