5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

C21H19N7O2S — CID 41131222

About 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (PubChem CID 41131222) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.

Molecular Properties

• Compound Name: 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
• PubChem CID: 41131222
• Molecular Formula: C21H19N7O2S
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.13
• IUPAC Name: 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
• SMILES: C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H19N7O2S/c1-2-12-27-20(18-13-29-16-10-6-7-11-17(16)30-18)23-24-21(27)31-14-19-22-25-26-28(19)15-8-4-3-5-9-15/h2-11,18H,1,12-14H2/t18-/m1/s1
• InChIKey: VZEJHVXNIBXMDA-GOSISDBHSA-N
• XLogP: 3.24
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (CID 41131222) is 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.

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

The canonical SMILES for 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1.

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

The InChIKey is VZEJHVXNIBXMDA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N7O2S/c1-2-12-27-20(18-13-29-16-10-6-7-11-17(16)30-18)23-24-21(27)31-14-19-22-25-26-28(19)15-8-4-3-5-9-15/h2-11,18H,1,12-14H2/t18-/m1/s1.

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

5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole has a molecular weight of 433.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is sourced from PubChem (CID 41131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).