5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C15H18N6OS — CID 43056599

IUPAC5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(C(C)(C)C)n2)nnc1-c1ccncc1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)13-17-11(20-22-13)9-23-14-19-18-12(21(14)4)10-5-7-16-8-6-10/h5-8H,9H2,1-4H3
InChIKeyBQACFGMRRVGUDD-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.85
Rot. Bonds4

About 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 43056599) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID43056599
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(C(C)(C)C)n2)nnc1-c1ccncc1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)13-17-11(20-22-13)9-23-14-19-18-12(21(14)4)10-5-7-16-8-6-10/h5-8H,9H2,1-4H3
InChIKeyBQACFGMRRVGUDD-UHFFFAOYSA-N
XLogP2.85
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070542
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10387366
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
CID 35355768
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
5-tert-butyl-3-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35362373
5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 47069698
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
5-(2-methyl-4-pyridinyl)-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10044678

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 43056599) is 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2noc(C(C)(C)C)n2)nnc1-c1ccncc1.
What is the InChIKey of 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is BQACFGMRRVGUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-15(2,3)13-17-11(20-22-13)9-23-14-19-18-12(21(14)4)10-5-7-16-8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 330.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 43056599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).