3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C20H19ClFN3O3 — CID 126650830

IUPAC3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC3CC3)ccc2F)cc1Cl
InChIInChI=1S/C20H19ClFN3O3/c1-11-7-18(27-10-19-23-24-20(26)25(19)2)15(9-16(11)21)14-8-13(5-6-17(14)22)28-12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,24,26)
InChIKeyCGQSQLCZARJYST-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.00
Rot. Bonds6

About 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650830) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650830
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC3CC3)ccc2F)cc1Cl
InChIInChI=1S/C20H19ClFN3O3/c1-11-7-18(27-10-19-23-24-20(26)25(19)2)15(9-16(11)21)14-8-13(5-6-17(14)22)28-12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,24,26)
InChIKeyCGQSQLCZARJYST-UHFFFAOYSA-N
XLogP4.00
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650830) is 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC3CC3)ccc2F)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CGQSQLCZARJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-11-7-18(27-10-19-23-24-20(26)25(19)2)15(9-16(11)21)14-8-13(5-6-17(14)22)28-12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,24,26).
What are the key properties of 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 403.84 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(5-cyclopropyloxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).