5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C13H12N4S2 — CID 82425474

IUPAC5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(CCc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C13H12N4S2/c18-13-15-12(16-17-13)10-8-14-11(19-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18)
InChIKeyWKXJLOKTNJJNAU-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.38
Rot. Bonds4

About 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82425474) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82425474
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(CCc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C13H12N4S2/c18-13-15-12(16-17-13)10-8-14-11(19-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18)
InChIKeyWKXJLOKTNJJNAU-UHFFFAOYSA-N
XLogP3.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.38
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
5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425053
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
1-[2-(2-phenylethyl)-1,3-thiazol-5-yl]ethanol
CID 62651396
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
CID 80572742
N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylethanesulfonamide
CID 110739412
benzene;2-phenylethylbenzene
CID 18982764
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutan-2-amine
CID 103729859
2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid
CID 91261000
2-benzyl-5-pyridin-4-yl-1,3-thiazole
CID 14207536
2-(chloromethyl)-5-phenyl-1,3-thiazole
CID 46785018
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82425474) is 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cnc(CCc3ccccc3)s2)[nH][nH]1.
What is the InChIKey of 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is WKXJLOKTNJJNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c18-13-15-12(16-17-13)10-8-14-11(19-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18).
What are the key properties of 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 288.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82425474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).