4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione

C8H11N5S2 — CID 136935144

IUPAC4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2cnns2)n[nH]c1=S
InChIInChI=1S/C8H11N5S2/c1-5(2)4-13-7(10-11-8(13)14)6-3-9-12-15-6/h3,5H,4H2,1-2H3,(H,11,14)
InChIKeyDPCYHXLWIUTFAI-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.12
Rot. Bonds3

About 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 136935144) has the molecular formula C8H11N5S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID136935144
Molecular FormulaC8H11N5S2
Molecular Weight241.34 g/mol
Exact Mass241.05
IUPAC Name4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2cnns2)n[nH]c1=S
InChIInChI=1S/C8H11N5S2/c1-5(2)4-13-7(10-11-8(13)14)6-3-9-12-15-6/h3,5H,4H2,1-2H3,(H,11,14)
InChIKeyDPCYHXLWIUTFAI-UHFFFAOYSA-N
XLogP2.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.12
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

4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 136935142
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-(3-bromothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390797
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 136935144) is 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2cnns2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DPCYHXLWIUTFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S2/c1-5(2)4-13-7(10-11-8(13)14)6-3-9-12-15-6/h3,5H,4H2,1-2H3,(H,11,14).
What are the key properties of 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 241.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136935144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).