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

C17H11FN4S — CID 54587258

IUPAC3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1
InChIInChI=1S/C17H11FN4S/c18-15-10-19-8-7-14(15)16-20-21-17(23)22(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,23)
InChIKeyDHNCPDAAQLFCGP-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.28
Rot. Bonds2

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

3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54587258) has the molecular formula C17H11FN4S and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID54587258
Molecular FormulaC17H11FN4S
Molecular Weight322.37 g/mol
Exact Mass322.07
IUPAC Name3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1
InChIInChI=1S/C17H11FN4S/c18-15-10-19-8-7-14(15)16-20-21-17(23)22(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,23)
InChIKeyDHNCPDAAQLFCGP-UHFFFAOYSA-N
XLogP4.28
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 54587258) is 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is Fc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1.
What is the InChIKey of 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DHNCPDAAQLFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4S/c18-15-10-19-8-7-14(15)16-20-21-17(23)22(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,23).
What are the key properties of 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 322.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54587258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).