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

C14H14N4S2 — CID 1478768

IUPAC4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C14H14N4S2/c1-3-18-12(16-17-14(18)19)11-9(2)15-13(20-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyXXTIQGMPSNYHNT-UHFFFAOYSA-N
MW302.43 g/mol
LogP4.06
Rot. Bonds3

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

4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1478768) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1478768
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C14H14N4S2/c1-3-18-12(16-17-14(18)19)11-9(2)15-13(20-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyXXTIQGMPSNYHNT-UHFFFAOYSA-N
XLogP4.06
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 54.06
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 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1478768) is 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XXTIQGMPSNYHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-3-18-12(16-17-14(18)19)11-9(2)15-13(20-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 302.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).