4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C19H13N5S2 — CID 1315834

IUPAC4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1cccc2ccccc12
InChIInChI=1S/C19H13N5S2/c25-19-23-22-18(16-10-15(20-21-16)13-8-9-26-11-13)24(19)17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,20,21)(H,23,25)
InChIKeyPLDAVGVWKICYIF-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.20
Rot. Bonds3

About 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1315834) has the molecular formula C19H13N5S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1315834
Molecular FormulaC19H13N5S2
Molecular Weight375.48 g/mol
Exact Mass375.06
IUPAC Name4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1cccc2ccccc12
InChIInChI=1S/C19H13N5S2/c25-19-23-22-18(16-10-15(20-21-16)13-8-9-26-11-13)24(19)17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,20,21)(H,23,25)
InChIKeyPLDAVGVWKICYIF-UHFFFAOYSA-N
XLogP5.20
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.20
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 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1315834) is 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PLDAVGVWKICYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S2/c25-19-23-22-18(16-10-15(20-21-16)13-8-9-26-11-13)24(19)17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,20,21)(H,23,25).
What are the key properties of 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 375.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).