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

C13H11N3OS — CID 699556

IUPAC3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C13H11N3OS/c1-16-12(14-15-13(16)18)10-6-8-4-2-3-5-9(8)7-11(10)17/h2-7,17H,1H3,(H,15,18)
InChIKeyINDRBEGHEMXEBV-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.00
Rot. Bonds1

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

3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 699556) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID699556
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C13H11N3OS/c1-16-12(14-15-13(16)18)10-6-8-4-2-3-5-9(8)7-11(10)17/h2-7,17H,1H3,(H,15,18)
InChIKeyINDRBEGHEMXEBV-UHFFFAOYSA-N
XLogP3.00
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 699556) is 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc3ccccc3cc2O)n[nH]c1=S.
What is the InChIKey of 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is INDRBEGHEMXEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-12(14-15-13(16)18)10-6-8-4-2-3-5-9(8)7-11(10)17/h2-7,17H,1H3,(H,15,18).
What are the key properties of 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 257.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxynaphthalen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 699556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).