3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H14N4S2 — CID 82423513

IUPAC3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cnc(C3CC3)s2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-6(2)15-9(13-14-11(15)16)8-5-12-10(17-8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyVEHYAIIGIVMQQZ-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 82423513) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID82423513
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cnc(C3CC3)s2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-6(2)15-9(13-14-11(15)16)8-5-12-10(17-8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyVEHYAIIGIVMQQZ-UHFFFAOYSA-N
XLogP3.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 82423513) is 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2cnc(C3CC3)s2)n[nH]c1=S.
What is the InChIKey of 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VEHYAIIGIVMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-6(2)15-9(13-14-11(15)16)8-5-12-10(17-8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82423513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).