5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

C8H11N5S — CID 139497471

IUPAC5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)ns1
InChIInChI=1S/C8H11N5S/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyQQFAZFHTBSSXNS-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.62
Rot. Bonds1

About 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (PubChem CID 139497471) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
PubChem CID139497471
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)ns1
InChIInChI=1S/C8H11N5S/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyQQFAZFHTBSSXNS-UHFFFAOYSA-N
XLogP1.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 54258100
3-(1H-1,2,4-triazol-5-ylmethyl)-1,2,4-thiadiazole
CID 57135663
5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 67618784
3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 139497266
3-Tert-butyl-5-(2-methyltetrazol-5-yl)-1,2,4-thiadiazole
CID 139497267
5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 140974300
5-methyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 142391657
3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 142609248
5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole
CID 159360607
CID 160083189
CID 160083189
5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole;methane
CID 160844313
3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazol-5-amine
CID 43556072

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (CID 139497471) is 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is CC(C)(C)c1nc(-c2ncn[nH]2)ns1.
What is the InChIKey of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The InChIKey is QQFAZFHTBSSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12).
What are the key properties of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole has a molecular weight of 209.28 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 139497471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).