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

C9H12N4S2 — CID 115390154

IUPAC3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2n[nH]c(=S)n2C(C)C)cs1
InChIInChI=1S/C9H12N4S2/c1-5(2)13-8(11-12-9(13)14)7-4-15-6(3)10-7/h4-5H,1-3H3,(H,12,14)
InChIKeyWGWXYUAOIRMPLP-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.95
Rot. Bonds2

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

3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390154) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390154
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2n[nH]c(=S)n2C(C)C)cs1
InChIInChI=1S/C9H12N4S2/c1-5(2)13-8(11-12-9(13)14)7-4-15-6(3)10-7/h4-5H,1-3H3,(H,12,14)
InChIKeyWGWXYUAOIRMPLP-UHFFFAOYSA-N
XLogP2.95
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 52.95
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-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390154) is 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1nc(-c2n[nH]c(=S)n2C(C)C)cs1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WGWXYUAOIRMPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-5(2)13-8(11-12-9(13)14)7-4-15-6(3)10-7/h4-5H,1-3H3,(H,12,14).
What are the key properties of 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).