3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C11H14N4S3 — CID 82436703

IUPAC3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCSCc1nc(C2CC2)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C11H14N4S3/c1-15-10(13-14-11(15)16)9-8(6-3-4-6)12-7(18-9)5-17-2/h6H,3-5H2,1-2H3,(H,14,16)
InChIKeyZCQLSXKDQULTGT-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.34
Rot. Bonds4

About 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82436703) has the molecular formula C11H14N4S3 and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82436703
Molecular FormulaC11H14N4S3
Molecular Weight298.46 g/mol
Exact Mass298.04
IUPAC Name3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCSCc1nc(C2CC2)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C11H14N4S3/c1-15-10(13-14-11(15)16)9-8(6-3-4-6)12-7(18-9)5-17-2/h6H,3-5H2,1-2H3,(H,14,16)
InChIKeyZCQLSXKDQULTGT-UHFFFAOYSA-N
XLogP3.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 82436703) is 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione is CSCc1nc(C2CC2)c(-c2n[nH]c(=S)n2C)s1.
What is the InChIKey of 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCQLSXKDQULTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S3/c1-15-10(13-14-11(15)16)9-8(6-3-4-6)12-7(18-9)5-17-2/h6H,3-5H2,1-2H3,(H,14,16).
What are the key properties of 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82436703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).