5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C21H15ClN6O2S — CID 90710045

IUPAC5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc(CSc3nnc(-c4ccccn4)n3Cc3ccco3)no2)c1
InChIInChI=1S/C21H15ClN6O2S/c22-15-6-3-5-14(11-15)20-24-18(27-30-20)13-31-21-26-25-19(17-8-1-2-9-23-17)28(21)12-16-7-4-10-29-16/h1-11H,12-13H2
InChIKeyBGMRAAOWJRQIJZ-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.98
Rot. Bonds7

About 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 90710045) has the molecular formula C21H15ClN6O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID90710045
Molecular FormulaC21H15ClN6O2S
Molecular Weight450.91 g/mol
Exact Mass450.07
IUPAC Name5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc(CSc3nnc(-c4ccccn4)n3Cc3ccco3)no2)c1
InChIInChI=1S/C21H15ClN6O2S/c22-15-6-3-5-14(11-15)20-24-18(27-30-20)13-31-21-26-25-19(17-8-1-2-9-23-17)28(21)12-16-7-4-10-29-16/h1-11H,12-13H2
InChIKeyBGMRAAOWJRQIJZ-UHFFFAOYSA-N
XLogP4.98
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584
2-[5-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263
5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070733
2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 44620920
3-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 46429084
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6956053
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070580
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1034371
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 78825971
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 90710045) is 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Clc1cccc(-c2nc(CSc3nnc(-c4ccccn4)n3Cc3ccco3)no2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is BGMRAAOWJRQIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2S/c22-15-6-3-5-14(11-15)20-24-18(27-30-20)13-31-21-26-25-19(17-8-1-2-9-23-17)28(21)12-16-7-4-10-29-16/h1-11H,12-13H2.
What are the key properties of 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 450.91 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90710045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).