3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C20H17ClN6O2S — CID 2081924

About 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2081924) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 2081924
• Molecular Formula: C20H17ClN6O2S
• Molecular Weight: 440.92 g/mol
• Exact Mass: 440.08
• IUPAC Name: 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SCn1nnc2ccccc2c1=O
• InChI: InChI=1S/C20H17ClN6O2S/c1-2-11-26-18(12-29-15-9-7-14(21)8-10-15)23-24-20(26)30-13-27-19(28)16-5-3-4-6-17(16)22-25-27/h2-10H,1,11-13H2
• InChIKey: KEVJOBQBYHLUIX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 87.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.92
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2081924) is 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCn1nnc2ccccc2c1=O.

What is the InChIKey of 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The InChIKey is KEVJOBQBYHLUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-2-11-26-18(12-29-15-9-7-14(21)8-10-15)23-24-20(26)30-13-27-19(28)16-5-3-4-6-17(16)22-25-27/h2-10H,1,11-13H2.

What are the key properties of 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 440.92 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2081924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).