6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C23H22N8O2S — CID 41213916

About 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 41213916) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 41213916
• Molecular Formula: C23H22N8O2S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.16
• IUPAC Name: 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C23H22N8O2S/c1-2-12-31-20(18-13-32-16-10-6-7-11-17(16)33-18)29-30-23(31)34-14-19-26-21(24)28-22(27-19)25-15-8-4-3-5-9-15/h2-11,18H,1,12-14H2,(H3,24,25,26,27,28)/t18-/m1/s1
• InChIKey: BIFPYQXITPKAHS-GOSISDBHSA-N
• XLogP: 3.78
• TPSA: 125.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 41213916) is 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@H]1COc2ccccc2O1.

What is the InChIKey of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is BIFPYQXITPKAHS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-2-12-31-20(18-13-32-16-10-6-7-11-17(16)33-18)29-30-23(31)34-14-19-26-21(24)28-22(27-19)25-15-8-4-3-5-9-15/h2-11,18H,1,12-14H2,(H3,24,25,26,27,28)/t18-/m1/s1.

What are the key properties of 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 474.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41213916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).