5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C14H14N4S2 — CID 82428393

IUPAC5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nc(Cc2ccccc2)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C14H14N4S2/c1-2-10-12(13-16-14(19)18-17-13)20-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,16,17,18,19)
InChIKeyXICCOGSNOCOKKO-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.74
Rot. Bonds4

About 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82428393) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82428393
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nc(Cc2ccccc2)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C14H14N4S2/c1-2-10-12(13-16-14(19)18-17-13)20-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,16,17,18,19)
InChIKeyXICCOGSNOCOKKO-UHFFFAOYSA-N
XLogP3.74
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82422382
2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428384
5-(4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428071
5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425474
5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82430974
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
[2-[(4-fluorophenyl)methyl]-5-phenyl-1,3-thiazol-4-yl]methanamine
CID 64716657
2-(2-benzyl-4-propyl-1,3-thiazol-5-yl)propan-2-ol
CID 82431478
5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82426366
5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425941
[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440089
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098907

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82428393) is 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is CCc1nc(Cc2ccccc2)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XICCOGSNOCOKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-2-10-12(13-16-14(19)18-17-13)20-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 302.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82428393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).