5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C8H6ClN3OS — CID 106502406

IUPAC5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(Cl)c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C8H6ClN3OS/c9-6-2-1-4(13)3-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14)
InChIKeyKXQOORSIMWYYLE-UHFFFAOYSA-N
MW227.68 g/mol
LogP2.49
Rot. Bonds1

About 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 106502406) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID106502406
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(Cl)c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C8H6ClN3OS/c9-6-2-1-4(13)3-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14)
InChIKeyKXQOORSIMWYYLE-UHFFFAOYSA-N
XLogP2.49
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 11858267
3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 106502407
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
3-(2-chloro-5-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 106502412
5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 106502413
3-(2-chloro-5-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113842375

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 106502406) is 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Oc1ccc(Cl)c(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KXQOORSIMWYYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c9-6-2-1-4(13)3-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14).
What are the key properties of 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 227.68 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 106502406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).