4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

C15H10F3N5O2S — CID 24566133

IUPAC4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C15H10F3N5O2S/c1-22-13(9-4-6-19-7-5-9)20-21-14(22)26-12-3-2-10(15(16,17)18)8-11(12)23(24)25/h2-8H,1H3
InChIKeyXEVDJQVKZUICPF-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.96
Rot. Bonds4

About 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 24566133) has the molecular formula C15H10F3N5O2S and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID24566133
Molecular FormulaC15H10F3N5O2S
Molecular Weight381.34 g/mol
Exact Mass381.05
IUPAC Name4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C15H10F3N5O2S/c1-22-13(9-4-6-19-7-5-9)20-21-14(22)26-12-3-2-10(15(16,17)18)8-11(12)23(24)25/h2-8H,1H3
InChIKeyXEVDJQVKZUICPF-UHFFFAOYSA-N
XLogP3.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (CID 24566133) is 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1.
What is the InChIKey of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XEVDJQVKZUICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O2S/c1-22-13(9-4-6-19-7-5-9)20-21-14(22)26-12-3-2-10(15(16,17)18)8-11(12)23(24)25/h2-8H,1H3.
What are the key properties of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 381.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 24566133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).