1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one

C24H23ClN6O4S — CID 134552265

About 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one

1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one (PubChem CID 134552265) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one
• PubChem CID: 134552265
• Molecular Formula: C24H23ClN6O4S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.12
• IUPAC Name: 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2N2CCC2=O)nnc1-c1ccco1
• InChI: InChI=1S/C24H23ClN6O4S/c1-33-18-5-3-6-19(34-2)22(18)31-23(20-7-4-11-35-20)27-28-24(31)29-36-12-9-16-17(13-15(25)14-26-16)30-10-8-21(30)32/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,28,29)
• InChIKey: UZZKAYMAIJNOOY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one?

The IUPAC name of 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one (CID 134552265) is 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one.

What is the SMILES notation for 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one?

The canonical SMILES for 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one is COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2N2CCC2=O)nnc1-c1ccco1.

What is the InChIKey of 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one?

The InChIKey is UZZKAYMAIJNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O4S/c1-33-18-5-3-6-19(34-2)22(18)31-23(20-7-4-11-35-20)27-28-24(31)29-36-12-9-16-17(13-15(25)14-26-16)30-10-8-21(30)32/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,28,29).

What are the key properties of 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one?

1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one has a molecular weight of 527.01 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one is sourced from PubChem (CID 134552265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).