5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole

C18H17FIN3O — CID 146380975

IUPAC5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1I
InChIInChI=1S/C18H17FIN3O/c1-12-8-15(19)14(9-16(12)20)18-21-17(22-23(18)2)11-24-10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyWYJCLSYMLYDTLC-UHFFFAOYSA-N
MW437.26 g/mol
LogP4.25
Rot. Bonds5

About 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole

5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole (PubChem CID 146380975) has the molecular formula C18H17FIN3O and a molecular weight of 437.26 g/mol. Its IUPAC name is 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole
PubChem CID146380975
Molecular FormulaC18H17FIN3O
Molecular Weight437.26 g/mol
Exact Mass437.04
IUPAC Name5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1I
InChIInChI=1S/C18H17FIN3O/c1-12-8-15(19)14(9-16(12)20)18-21-17(22-23(18)2)11-24-10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyWYJCLSYMLYDTLC-UHFFFAOYSA-N
XLogP4.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole?
The IUPAC name of 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole (CID 146380975) is 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole is Cc1cc(F)c(-c2nc(COCc3ccccc3)nn2C)cc1I.
What is the InChIKey of 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole?
The InChIKey is WYJCLSYMLYDTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FIN3O/c1-12-8-15(19)14(9-16(12)20)18-21-17(22-23(18)2)11-24-10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole?
5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole has a molecular weight of 437.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 146380975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).