5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C22H16ClN5O2S — CID 24661633

IUPAC5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2noc(-c3ccccc3Cl)n2)n1-c1ccccc1
InChIInChI=1S/C22H16ClN5O2S/c1-14-16(11-12-29-14)20-25-26-22(28(20)15-7-3-2-4-8-15)31-13-19-24-21(30-27-19)17-9-5-6-10-18(17)23/h2-12H,13H2,1H3
InChIKeyUHXPFTAKKBJXRX-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.83
Rot. Bonds6

About 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24661633) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24661633
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2noc(-c3ccccc3Cl)n2)n1-c1ccccc1
InChIInChI=1S/C22H16ClN5O2S/c1-14-16(11-12-29-14)20-25-26-22(28(20)15-7-3-2-4-8-15)31-13-19-24-21(30-27-19)17-9-5-6-10-18(17)23/h2-12H,13H2,1H3
InChIKeyUHXPFTAKKBJXRX-UHFFFAOYSA-N
XLogP5.83
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethyl-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528670
5-(2-chlorophenyl)-3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661602
5-(2-chlorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661714
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
5-(2-chlorophenyl)-3-[(1-ethylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574980
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661676
5-(2-chlorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661609
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29351684

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24661633) is 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1occc1-c1nnc(SCc2noc(-c3ccccc3Cl)n2)n1-c1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UHXPFTAKKBJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c1-14-16(11-12-29-14)20-25-26-22(28(20)15-7-3-2-4-8-15)31-13-19-24-21(30-27-19)17-9-5-6-10-18(17)23/h2-12H,13H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 449.92 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24661633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).