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

C21H29N5O2S — CID 55550918

IUPAC3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H29N5O2S/c1-7-8-13-26-17(15-9-11-16(27-6)12-10-15)23-24-20(26)29-14(2)18-22-19(25-28-18)21(3,4)5/h9-12,14H,7-8,13H2,1-6H3
InChIKeyHZRPNQNNDNOLKK-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.29
Rot. Bonds8

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

3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 55550918) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID55550918
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H29N5O2S/c1-7-8-13-26-17(15-9-11-16(27-6)12-10-15)23-24-20(26)29-14(2)18-22-19(25-28-18)21(3,4)5/h9-12,14H,7-8,13H2,1-6H3
InChIKeyHZRPNQNNDNOLKK-UHFFFAOYSA-N
XLogP5.29
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943634
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948066
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
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36982527
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
CID 100625756
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43014538
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 55550918) is 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is HZRPNQNNDNOLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-7-8-13-26-17(15-9-11-16(27-6)12-10-15)23-24-20(26)29-14(2)18-22-19(25-28-18)21(3,4)5/h9-12,14H,7-8,13H2,1-6H3.
What are the key properties of 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 415.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55550918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).