4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine

C17H15ClFN3O2 — CID 171841871

IUPAC4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(N3C=NNCC3)c2O1
InChIInChI=1S/C17H15ClFN3O2/c1-17(12-6-5-11(18)9-13(12)19)23-15-4-2-3-14(16(15)24-17)22-8-7-20-21-10-22/h2-6,9-10,20H,7-8H2,1H3
InChIKeyNSXFWPRKWODLEX-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.48
Rot. Bonds2

About 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine

4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine (PubChem CID 171841871) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
PubChem CID171841871
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(N3C=NNCC3)c2O1
InChIInChI=1S/C17H15ClFN3O2/c1-17(12-6-5-11(18)9-13(12)19)23-15-4-2-3-14(16(15)24-17)22-8-7-20-21-10-22/h2-6,9-10,20H,7-8H2,1H3
InChIKeyNSXFWPRKWODLEX-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine 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 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine?
The IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine (CID 171841871) is 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine.
What is the SMILES notation for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine?
The canonical SMILES for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine is CC1(c2ccc(Cl)cc2F)Oc2cccc(N3C=NNCC3)c2O1.
What is the InChIKey of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine?
The InChIKey is NSXFWPRKWODLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-17(12-6-5-11(18)9-13(12)19)23-15-4-2-3-14(16(15)24-17)22-8-7-20-21-10-22/h2-6,9-10,20H,7-8H2,1H3.
What are the key properties of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine?
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine has a molecular weight of 347.78 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine is sourced from PubChem (CID 171841871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).