2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C23H24N6O3S2 — CID 654159

IUPAC2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N6O3S2/c1-2-29-21(17-10-12-19(13-11-17)34(30,31)28-14-6-7-15-28)25-27-23(29)33-16-20-24-26-22(32-20)18-8-4-3-5-9-18/h3-5,8-13H,2,6-7,14-16H2,1H3
InChIKeyFUXZJQSSOMPVTC-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.09
Rot. Bonds8

About 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 654159) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID654159
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N6O3S2/c1-2-29-21(17-10-12-19(13-11-17)34(30,31)28-14-6-7-15-28)25-27-23(29)33-16-20-24-26-22(32-20)18-8-4-3-5-9-18/h3-5,8-13H,2,6-7,14-16H2,1H3
InChIKeyFUXZJQSSOMPVTC-UHFFFAOYSA-N
XLogP4.09
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2998254
N,N-Diethyl-4-[4-ethyl-5-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide
CID 1168062
N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2085240
2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2448704
3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2565152
2-[[5-(2-Fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2530949
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2089754
2-[[5-Benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 7815490
2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 7876787
1-[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 16257479
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2103757
N-(4-fluorophenyl)-N-[(4-methyl-5-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 50752275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 654159) is 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FUXZJQSSOMPVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-2-29-21(17-10-12-19(13-11-17)34(30,31)28-14-6-7-15-28)25-27-23(29)33-16-20-24-26-22(32-20)18-8-4-3-5-9-18/h3-5,8-13H,2,6-7,14-16H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 496.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 654159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).