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

C13H12N4S — CID 713091

IUPAC4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C13H12N4S/c14-17-12(15-16-13(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,14H2,(H,16,18)
InChIKeyPGIIWYILQYIDHT-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.40
Rot. Bonds2

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

4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 713091) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID713091
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C13H12N4S/c14-17-12(15-16-13(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,14H2,(H,16,18)
InChIKeyPGIIWYILQYIDHT-UHFFFAOYSA-N
XLogP2.40
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.40
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 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 713091) is 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is Nn1c(Cc2cccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGIIWYILQYIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-17-12(15-16-13(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,14H2,(H,16,18).
What are the key properties of 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 256.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 713091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).