5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C23H24N6O3S — CID 30823954

IUPAC5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H24N6O3S/c1-15(22-25-20(28-32-22)16-9-11-24-12-10-16)33-23-27-26-21(17-5-7-18(30-2)8-6-17)29(23)14-19-4-3-13-31-19/h5-12,15,19H,3-4,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyMGKGHBXMZULDMM-HNAYVOBHSA-N
MW464.55 g/mol
LogP4.43
Rot. Bonds8

About 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 30823954) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID30823954
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H24N6O3S/c1-15(22-25-20(28-32-22)16-9-11-24-12-10-16)33-23-27-26-21(17-5-7-18(30-2)8-6-17)29(23)14-19-4-3-13-31-19/h5-12,15,19H,3-4,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyMGKGHBXMZULDMM-HNAYVOBHSA-N
XLogP4.43
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
CID 75398765
3-tert-butyl-5-[1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55551034
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
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-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557730
2-[(1R)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40891501
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41071474

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 30823954) is 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole is COc1ccc(-c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is MGKGHBXMZULDMM-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-15(22-25-20(28-32-22)16-9-11-24-12-10-16)33-23-27-26-21(17-5-7-18(30-2)8-6-17)29(23)14-19-4-3-13-31-19/h5-12,15,19H,3-4,13-14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 464.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 30823954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).