3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C11H17N5S2 — CID 136967229

IUPAC3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2snnc2C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C11H17N5S2/c1-5-6-16-9(13-14-10(16)17)7-8(11(2,3)4)12-15-18-7/h5-6H2,1-4H3,(H,14,17)
InChIKeyUDNGDHNARBVFAB-UHFFFAOYSA-N
MW283.43 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136967229) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID136967229
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2snnc2C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C11H17N5S2/c1-5-6-16-9(13-14-10(16)17)7-8(11(2,3)4)12-15-18-7/h5-6H2,1-4H3,(H,14,17)
InChIKeyUDNGDHNARBVFAB-UHFFFAOYSA-N
XLogP3.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 136935142
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389787
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 136967229) is 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2snnc2C(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UDNGDHNARBVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-5-6-16-9(13-14-10(16)17)7-8(11(2,3)4)12-15-18-7/h5-6H2,1-4H3,(H,14,17).
What are the key properties of 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136967229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).