3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H14N4S2 — CID 1475942

IUPAC3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C15H14N4S2/c1-3-9-19-13(17-18-15(19)20)12-10(2)16-14(21-12)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,18,20)
InChIKeyJPJBPIQJSFCZGD-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.23
Rot. Bonds4

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

3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1475942) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1475942
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C15H14N4S2/c1-3-9-19-13(17-18-15(19)20)12-10(2)16-14(21-12)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,18,20)
InChIKeyJPJBPIQJSFCZGD-UHFFFAOYSA-N
XLogP4.23
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1475942) is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JPJBPIQJSFCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-3-9-19-13(17-18-15(19)20)12-10(2)16-14(21-12)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,18,20).
What are the key properties of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 314.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).