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

C24H18ClN5OS — CID 42549524

IUPAC2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nnc2-c2ccccc2)c1
InChIInChI=1S/C24H18ClN5OS/c1-16-8-7-11-18(14-16)30-22(17-9-3-2-4-10-17)27-29-24(30)32-15-21-26-28-23(31-21)19-12-5-6-13-20(19)25/h2-14H,15H2,1H3
InChIKeyRPBGRFIDJYWBLZ-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.24
Rot. Bonds6

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

2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 42549524) has the molecular formula C24H18ClN5OS and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID42549524
Molecular FormulaC24H18ClN5OS
Molecular Weight459.96 g/mol
Exact Mass459.09
IUPAC Name2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nnc2-c2ccccc2)c1
InChIInChI=1S/C24H18ClN5OS/c1-16-8-7-11-18(14-16)30-22(17-9-3-2-4-10-17)27-29-24(30)32-15-21-26-28-23(31-21)19-12-5-6-13-20(19)25/h2-14H,15H2,1H3
InChIKeyRPBGRFIDJYWBLZ-UHFFFAOYSA-N
XLogP6.24
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16509729
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560232
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 42549524) is 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1cccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nnc2-c2ccccc2)c1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is RPBGRFIDJYWBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5OS/c1-16-8-7-11-18(14-16)30-22(17-9-3-2-4-10-17)27-29-24(30)32-15-21-26-28-23(31-21)19-12-5-6-13-20(19)25/h2-14H,15H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 459.96 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42549524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).