4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H8ClF3N4S — CID 2036733

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(Cl)c(-n2c(-c3cccnc3)n[nH]c2=S)c1
InChIInChI=1S/C14H8ClF3N4S/c15-10-4-3-9(14(16,17)18)6-11(10)22-12(20-21-13(22)23)8-2-1-5-19-7-8/h1-7H,(H,21,23)
InChIKeyCVDMUTBHORLFTL-UHFFFAOYSA-N
MW356.76 g/mol
LogP4.66
Rot. Bonds2

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2036733) has the molecular formula C14H8ClF3N4S and a molecular weight of 356.76 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID2036733
Molecular FormulaC14H8ClF3N4S
Molecular Weight356.76 g/mol
Exact Mass356.01
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(Cl)c(-n2c(-c3cccnc3)n[nH]c2=S)c1
InChIInChI=1S/C14H8ClF3N4S/c15-10-4-3-9(14(16,17)18)6-11(10)22-12(20-21-13(22)23)8-2-1-5-19-7-8/h1-7H,(H,21,23)
InChIKeyCVDMUTBHORLFTL-UHFFFAOYSA-N
XLogP4.66
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 54.66
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 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 2036733) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccc(Cl)c(-n2c(-c3cccnc3)n[nH]c2=S)c1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CVDMUTBHORLFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4S/c15-10-4-3-9(14(16,17)18)6-11(10)22-12(20-21-13(22)23)8-2-1-5-19-7-8/h1-7H,(H,21,23).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.76 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2036733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).