4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 801877

IUPAC4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20)
InChIKeyZFHIAAKRSNZISU-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.36
Rot. Bonds3

About 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 801877) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID801877
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20)
InChIKeyZFHIAAKRSNZISU-UHFFFAOYSA-N
XLogP3.36
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.36
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

3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
4-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 135704458
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
4-(3,5-Difluoro-4-hydroxy-benzyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 13754083
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 764321
5-(4-methoxyphenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3717628
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 801877) is 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZFHIAAKRSNZISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20).
What are the key properties of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 801877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).