2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C21H17ClN4O2S — CID 40987087

About 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 40987087) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

• Compound Name: 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
• PubChem CID: 40987087
• Molecular Formula: C21H17ClN4O2S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.08
• IUPAC Name: 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
• SMILES: Cn1c(SCc2cc3ccccc3nc2Cl)nnc1[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H17ClN4O2S/c1-26-20(18-11-27-16-8-4-5-9-17(16)28-18)24-25-21(26)29-12-14-10-13-6-2-3-7-15(13)23-19(14)22/h2-10,18H,11-12H2,1H3/t18-/m0/s1
• InChIKey: CIXDMVHUUHXJIX-SFHVURJKSA-N
• XLogP: 4.82
• TPSA: 62.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?

The IUPAC name of 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 40987087) is 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

What is the SMILES notation for 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?

The canonical SMILES for 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Cn1c(SCc2cc3ccccc3nc2Cl)nnc1[C@@H]1COc2ccccc2O1.

What is the InChIKey of 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?

The InChIKey is CIXDMVHUUHXJIX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-26-20(18-11-27-16-8-4-5-9-17(16)28-18)24-25-21(26)29-12-14-10-13-6-2-3-7-15(13)23-19(14)22/h2-10,18H,11-12H2,1H3/t18-/m0/s1.

What are the key properties of 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?

2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 424.91 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 40987087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).