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

C12H19N7S — CID 136758223

IUPAC4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole
SMILESCC(C)(C)c1nnsc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C12H19N7S/c1-12(2,3)9-8(20-18-15-9)10-14-11(17-16-10)19-6-4-13-5-7-19/h13H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyHMZVQUDFGDFOOA-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.03
Rot. Bonds2

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

4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole (PubChem CID 136758223) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole
PubChem CID136758223
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole
SMILESCC(C)(C)c1nnsc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C12H19N7S/c1-12(2,3)9-8(20-18-15-9)10-14-11(17-16-10)19-6-4-13-5-7-19/h13H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyHMZVQUDFGDFOOA-UHFFFAOYSA-N
XLogP1.03
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(4-ethylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
CID 136836621
5-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-methylthiadiazole
CID 136836456
4-tert-butyl-5-(piperazin-1-ylmethyl)thiadiazole
CID 65205358
1-[5-(2-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792961
1-[5-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792948
1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 136758236
1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 107971927
1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102797197
1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 106683927
5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812257
1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796950
1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796987

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole?
The IUPAC name of 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole (CID 136758223) is 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole.
What is the SMILES notation for 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole?
The canonical SMILES for 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole is CC(C)(C)c1nnsc1-c1nc(N2CCNCC2)n[nH]1.
What is the InChIKey of 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole?
The InChIKey is HMZVQUDFGDFOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-12(2,3)9-8(20-18-15-9)10-14-11(17-16-10)19-6-4-13-5-7-19/h13H,4-7H2,1-3H3,(H,14,16,17).
What are the key properties of 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole?
4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole has a molecular weight of 293.40 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)thiadiazole is sourced from PubChem (CID 136758223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).