1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol

C27H22ClN7O4S2 — CID 67070934

About 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol

1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol (PubChem CID 67070934) has the molecular formula C27H22ClN7O4S2 and a molecular weight of 608.11 g/mol. Its IUPAC name is 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol
• PubChem CID: 67070934
• Molecular Formula: C27H22ClN7O4S2
• Molecular Weight: 608.11 g/mol
• Exact Mass: 607.09
• IUPAC Name: 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol
• SMILES: Cn1c(SCc2noc(-c3cccc(C(O)C(O)c4cccc(-c5nc(CCl)no5)c4)c3)n2)nnc1-c1cccs1
• InChI: InChI=1S/C27H22ClN7O4S2/c1-35-24(19-9-4-10-40-19)31-32-27(35)41-14-21-30-26(39-34-21)18-8-3-6-16(12-18)23(37)22(36)15-5-2-7-17(11-15)25-29-20(13-28)33-38-25/h2-12,22-23,36-37H,13-14H2,1H3
• InChIKey: SVMKKQNJFNAZDF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 149.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.11
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol?

The IUPAC name of 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol (CID 67070934) is 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol.

What is the SMILES notation for 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol?

The canonical SMILES for 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol is Cn1c(SCc2noc(-c3cccc(C(O)C(O)c4cccc(-c5nc(CCl)no5)c4)c3)n2)nnc1-c1cccs1.

What is the InChIKey of 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol?

The InChIKey is SVMKKQNJFNAZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O4S2/c1-35-24(19-9-4-10-40-19)31-32-27(35)41-14-21-30-26(39-34-21)18-8-3-6-16(12-18)23(37)22(36)15-5-2-7-17(11-15)25-29-20(13-28)33-38-25/h2-12,22-23,36-37H,13-14H2,1H3.

What are the key properties of 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol?

1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol has a molecular weight of 608.11 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 67070934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).