7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C22H18ClN5O3S — CID 135738007

About 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135738007) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
• PubChem CID: 135738007
• Molecular Formula: C22H18ClN5O3S
• Molecular Weight: 467.94 g/mol
• Exact Mass: 467.08
• IUPAC Name: 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
• SMILES: C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C22H18ClN5O3S/c1-2-9-28-20(18-11-30-16-5-3-4-6-17(16)31-18)26-27-22(28)32-12-19-24-15-10-13(23)7-8-14(15)21(29)25-19/h2-8,10,18H,1,9,11-12H2,(H,24,25,29)
• InChIKey: WGLRJUMXOXCOMD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.94
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The IUPAC name of 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135738007) is 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The canonical SMILES for 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1C1COc2ccccc2O1.

What is the InChIKey of 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The InChIKey is WGLRJUMXOXCOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-2-9-28-20(18-11-30-16-5-3-4-6-17(16)31-18)26-27-22(28)32-12-19-24-15-10-13(23)7-8-14(15)21(29)25-19/h2-8,10,18H,1,9,11-12H2,(H,24,25,29).

What are the key properties of 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 467.94 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).