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

C19H15N3OS — CID 802274

IUPAC4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C19H15N3OS/c23-17-11-15-9-5-4-8-14(15)10-16(17)18-20-21-19(24)22(18)12-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,21,24)
InChIKeyBOSZPBSBBWBWEU-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.51
Rot. Bonds3

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

4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 802274) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID802274
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C19H15N3OS/c23-17-11-15-9-5-4-8-14(15)10-16(17)18-20-21-19(24)22(18)12-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,21,24)
InChIKeyBOSZPBSBBWBWEU-UHFFFAOYSA-N
XLogP4.51
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 802274) is 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is Oc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BOSZPBSBBWBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c23-17-11-15-9-5-4-8-14(15)10-16(17)18-20-21-19(24)22(18)12-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,21,24).
What are the key properties of 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 333.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 802274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).