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

C12H10N4S2 — CID 82422382

IUPAC5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(Cc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C12H10N4S2/c17-12-14-11(15-16-12)9-7-13-10(18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17)
InChIKeyNPCKGTPXSSXULJ-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.18
Rot. Bonds3

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

5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82422382) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82422382
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(Cc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C12H10N4S2/c17-12-14-11(15-16-12)9-7-13-10(18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17)
InChIKeyNPCKGTPXSSXULJ-UHFFFAOYSA-N
XLogP3.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.18
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-(2-phenylethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425474
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
2-benzyl-5-pyridin-4-yl-1,3-thiazole
CID 14207536
5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425053
2-benzyl-5-piperidin-4-yl-1,3-thiazole
CID 18187536
1-[5-(2-benzyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853711
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-2-amine
CID 62404630
2-benzyl-1,3-thiazole-4,5-dithiol
CID 56999132
2-(chloromethyl)-5-phenyl-1,3-thiazole
CID 46785018
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148041
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82422382) is 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cnc(Cc3ccccc3)s2)[nH][nH]1.
What is the InChIKey of 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is NPCKGTPXSSXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c17-12-14-11(15-16-12)9-7-13-10(18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17).
What are the key properties of 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 274.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82422382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).