3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C17H20ClN5O2S — CID 31530771

IUPAC3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@H](C)c2nc(C(C)(C)C)no2)n[nH]1
InChIInChI=1S/C17H20ClN5O2S/c1-9(14-20-15(23-25-14)17(2,3)4)26-16-19-13(21-22-16)11-8-10(18)6-7-12(11)24-5/h6-9H,1-5H3,(H,19,21,22)/t9-/m1/s1
InChIKeyADTYHPPQBQZLSZ-SECBINFHSA-N
MW393.90 g/mol
LogP4.67
Rot. Bonds5

About 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 31530771) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID31530771
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@H](C)c2nc(C(C)(C)C)no2)n[nH]1
InChIInChI=1S/C17H20ClN5O2S/c1-9(14-20-15(23-25-14)17(2,3)4)26-16-19-13(21-22-16)11-8-10(18)6-7-12(11)24-5/h6-9H,1-5H3,(H,19,21,22)/t9-/m1/s1
InChIKeyADTYHPPQBQZLSZ-SECBINFHSA-N
XLogP4.67
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47022288
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17420499
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 33258356
1-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 42887090
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7982286
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 29203219
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503699
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 16543322
(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11920195
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 16563869

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 31530771) is 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is COc1ccc(Cl)cc1-c1nc(S[C@H](C)c2nc(C(C)(C)C)no2)n[nH]1.
What is the InChIKey of 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is ADTYHPPQBQZLSZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-9(14-20-15(23-25-14)17(2,3)4)26-16-19-13(21-22-16)11-8-10(18)6-7-12(11)24-5/h6-9H,1-5H3,(H,19,21,22)/t9-/m1/s1.
What are the key properties of 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 393.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31530771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).