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

C27H20N6OS — CID 39978500

IUPAC2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2-c2ccccc2)o1
InChIInChI=1S/C27H20N6OS/c1-18-29-30-25(34-18)17-35-27-32-31-26(33(27)20-12-6-3-7-13-20)22-16-24(19-10-4-2-5-11-19)28-23-15-9-8-14-21(22)23/h2-16H,17H2,1H3
InChIKeyBQDSIJNCCNUBIT-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.13
Rot. Bonds6

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

2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 39978500) has the molecular formula C27H20N6OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID39978500
Molecular FormulaC27H20N6OS
Molecular Weight476.57 g/mol
Exact Mass476.14
IUPAC Name2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2-c2ccccc2)o1
InChIInChI=1S/C27H20N6OS/c1-18-29-30-25(34-18)17-35-27-32-31-26(33(27)20-12-6-3-7-13-20)22-16-24(19-10-4-2-5-11-19)28-23-15-9-8-14-21(22)23/h2-16H,17H2,1H3
InChIKeyBQDSIJNCCNUBIT-UHFFFAOYSA-N
XLogP6.13
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 18290645
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560103
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8873789
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 39978500) is 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1nnc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2-c2ccccc2)o1.
What is the InChIKey of 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is BQDSIJNCCNUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6OS/c1-18-29-30-25(34-18)17-35-27-32-31-26(33(27)20-12-6-3-7-13-20)22-16-24(19-10-4-2-5-11-19)28-23-15-9-8-14-21(22)23/h2-16H,17H2,1H3.
What are the key properties of 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 476.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39978500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).