5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole

C23H22BrN5OS — CID 52909770

IUPAC5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESC[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1nc(C2CC2)no1
InChIInChI=1S/C23H22BrN5OS/c1-15(22-25-20(28-30-22)17-7-8-17)31-23-27-26-21(18-9-11-19(24)12-10-18)29(23)14-13-16-5-3-2-4-6-16/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t15-/m1/s1
InChIKeyIGTFGCNUHLQMKI-OAHLLOKOSA-N
MW496.43 g/mol
LogP6.06
Rot. Bonds8

About 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole

5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 52909770) has the molecular formula C23H22BrN5OS and a molecular weight of 496.43 g/mol. Its IUPAC name is 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
PubChem CID52909770
Molecular FormulaC23H22BrN5OS
Molecular Weight496.43 g/mol
Exact Mass495.07
IUPAC Name5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESC[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1nc(C2CC2)no1
InChIInChI=1S/C23H22BrN5OS/c1-15(22-25-20(28-30-22)17-7-8-17)31-23-27-26-21(18-9-11-19(24)12-10-18)29(23)14-13-16-5-3-2-4-6-16/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t15-/m1/s1
InChIKeyIGTFGCNUHLQMKI-OAHLLOKOSA-N
XLogP6.06
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
3-cyclopropyl-5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60516195
3-(2-bromophenyl)-5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55840323
(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2078607
3-cyclopropyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60513503
[5-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]methanol
CID 97099045
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
3-cyclopropyl-5-[(1R)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477570
3-cyclopropyl-5-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477569
3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55845418
3-cyclopropyl-5-[(1R)-1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 94500022

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole (CID 52909770) is 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole is C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1nc(C2CC2)no1.
What is the InChIKey of 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is IGTFGCNUHLQMKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22BrN5OS/c1-15(22-25-20(28-30-22)17-7-8-17)31-23-27-26-21(18-9-11-19(24)12-10-18)29(23)14-13-16-5-3-2-4-6-16/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 496.43 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 52909770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).