3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one

C24H24ClFN4O3S — CID 68848754

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)cc1OC1CCCC1
InChIInChI=1S/C24H24ClFN4O3S/c1-15-23(31)30(24(29-28-15)34-14-18-19(25)8-5-9-20(18)26)27-13-16-10-11-21(32-2)22(12-16)33-17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3
InChIKeyNRDINYAKSXYBJL-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.24
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (PubChem CID 68848754) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
PubChem CID68848754
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)cc1OC1CCCC1
InChIInChI=1S/C24H24ClFN4O3S/c1-15-23(31)30(24(29-28-15)34-14-18-19(25)8-5-9-20(18)26)27-13-16-10-11-21(32-2)22(12-16)33-17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3
InChIKeyNRDINYAKSXYBJL-UHFFFAOYSA-N
XLogP5.24
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (CID 68848754) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is COc1ccc(C=Nn2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)cc1OC1CCCC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is NRDINYAKSXYBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-15-23(31)30(24(29-28-15)34-14-18-19(25)8-5-9-20(18)26)27-13-16-10-11-21(32-2)22(12-16)33-17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 503.00 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 68848754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).