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

C12H10N4OS2 — CID 82422727

IUPAC5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(COc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C12H10N4OS2/c18-12-14-11(15-16-12)9-6-13-10(19-9)7-17-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,16,18)
InChIKeyJEHBOSFZDWSKFA-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.17
Rot. Bonds4

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

5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82422727) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82422727
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(COc3ccccc3)s2)[nH][nH]1
InChIInChI=1S/C12H10N4OS2/c18-12-14-11(15-16-12)9-6-13-10(19-9)7-17-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,16,18)
InChIKeyJEHBOSFZDWSKFA-UHFFFAOYSA-N
XLogP3.17
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
2-[2-(phenoxymethyl)-1,3-thiazol-5-yl]ethanamine
CID 94686224
3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
CID 155968798
[5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanol
CID 53273724
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
5-[2-(2-phenoxyethyl)-1,3-thiazol-5-yl]-1,3,4-thiadiazol-2-amine
CID 82423750
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 170565292
4-ethenyl-2-(phenoxymethyl)-1,3-thiazole
CID 141070913
5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 956218
2,6-diethyl-4-(phenoxymethyl)pyridine
CID 91150139

Frequently Asked Questions

What is the IUPAC name of 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82422727) is 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cnc(COc3ccccc3)s2)[nH][nH]1.
What is the InChIKey of 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JEHBOSFZDWSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c18-12-14-11(15-16-12)9-6-13-10(19-9)7-17-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,16,18).
What are the key properties of 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 290.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82422727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).