3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C23H26N6OS — CID 42884704

IUPAC3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)n1
InChIInChI=1S/C23H26N6OS/c1-14(2)18-10-6-7-11-19(18)29-21(17-9-8-12-24-13-17)26-27-23(29)31-16(5)22-25-20(15(3)4)28-30-22/h6-16H,1-5H3
InChIKeyVFUGMQKYJPDDTJ-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.81
Rot. Bonds7

About 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 42884704) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID42884704
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)n1
InChIInChI=1S/C23H26N6OS/c1-14(2)18-10-6-7-11-19(18)29-21(17-9-8-12-24-13-17)26-27-23(29)31-16(5)22-25-20(15(3)4)28-30-22/h6-16H,1-5H3
InChIKeyVFUGMQKYJPDDTJ-UHFFFAOYSA-N
XLogP5.81
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42891884
5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42888840
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46618470
(2R)-N-carbamoyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2082474
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 46678753
5-[(1S)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510
(2R)-N-cyclopropyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7373837
3-(2-methoxyphenyl)-5-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 41298253
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112796180
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 42884704) is 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CC(C)c1noc(C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)n1.
What is the InChIKey of 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is VFUGMQKYJPDDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-14(2)18-10-6-7-11-19(18)29-21(17-9-8-12-24-13-17)26-27-23(29)31-16(5)22-25-20(15(3)4)28-30-22/h6-16H,1-5H3.
What are the key properties of 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 434.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42884704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).