2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

C15H11F3N4S — CID 67119798

IUPAC2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1ccc(-n2nc(C(F)(F)F)nc2-c2ccccn2)cc1S
InChIInChI=1S/C15H11F3N4S/c1-9-5-6-10(8-12(9)23)22-13(11-4-2-3-7-19-11)20-14(21-22)15(16,17)18/h2-8,23H,1H3
InChIKeyARXDZGADTWPHIR-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.95
Rot. Bonds2

About 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 67119798) has the molecular formula C15H11F3N4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID67119798
Molecular FormulaC15H11F3N4S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1ccc(-n2nc(C(F)(F)F)nc2-c2ccccn2)cc1S
InChIInChI=1S/C15H11F3N4S/c1-9-5-6-10(8-12(9)23)22-13(11-4-2-3-7-19-11)20-14(21-22)15(16,17)18/h2-8,23H,1H3
InChIKeyARXDZGADTWPHIR-UHFFFAOYSA-N
XLogP3.95
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The IUPAC name of 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 67119798) is 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is Cc1ccc(-n2nc(C(F)(F)F)nc2-c2ccccn2)cc1S.
What is the InChIKey of 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is ARXDZGADTWPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4S/c1-9-5-6-10(8-12(9)23)22-13(11-4-2-3-7-19-11)20-14(21-22)15(16,17)18/h2-8,23H,1H3.
What are the key properties of 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 336.34 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 67119798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).