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

C11H10N4S3 — CID 54963992

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(Cn2c(-c3cccs3)n[nH]c2=S)cs1
InChIInChI=1S/C11H10N4S3/c1-7-12-8(6-18-7)5-15-10(13-14-11(15)16)9-3-2-4-17-9/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyJPUHDKKQSGSTLE-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.48
Rot. Bonds3

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

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54963992) has the molecular formula C11H10N4S3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID54963992
Molecular FormulaC11H10N4S3
Molecular Weight294.43 g/mol
Exact Mass294.01
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(Cn2c(-c3cccs3)n[nH]c2=S)cs1
InChIInChI=1S/C11H10N4S3/c1-7-12-8(6-18-7)5-15-10(13-14-11(15)16)9-3-2-4-17-9/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyJPUHDKKQSGSTLE-UHFFFAOYSA-N
XLogP3.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.48
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 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 54963992) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1nc(Cn2c(-c3cccs3)n[nH]c2=S)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JPUHDKKQSGSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S3/c1-7-12-8(6-18-7)5-15-10(13-14-11(15)16)9-3-2-4-17-9/h2-4,6H,5H2,1H3,(H,14,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54963992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).