3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

C17H13N5S — CID 54585288

IUPAC3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESNc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIInChI=1S/C17H13N5S/c18-15-10-13(7-8-19-15)16-20-21-17(23)22(16)14-6-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,18,19)(H,21,23)
InChIKeyLYGMDOBOTXREEY-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.73
Rot. Bonds2

About 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54585288) has the molecular formula C17H13N5S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID54585288
Molecular FormulaC17H13N5S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESNc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIInChI=1S/C17H13N5S/c18-15-10-13(7-8-19-15)16-20-21-17(23)22(16)14-6-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,18,19)(H,21,23)
InChIKeyLYGMDOBOTXREEY-UHFFFAOYSA-N
XLogP3.73
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 54585288) is 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is Nc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1.
What is the InChIKey of 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LYGMDOBOTXREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5S/c18-15-10-13(7-8-19-15)16-20-21-17(23)22(16)14-6-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,18,19)(H,21,23).
What are the key properties of 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.39 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54585288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).