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

C17H14F3N5O3S — CID 24565679

IUPAC4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C17H14F3N5O3S/c1-28-9-8-24-15(11-4-6-21-7-5-11)22-23-16(24)29-14-3-2-12(17(18,19)20)10-13(14)25(26)27/h2-7,10H,8-9H2,1H3
InChIKeyGFWAGCLNFMQGGT-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.06
Rot. Bonds7

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

4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 24565679) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID24565679
Molecular FormulaC17H14F3N5O3S
Molecular Weight425.39 g/mol
Exact Mass425.08
IUPAC Name4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C17H14F3N5O3S/c1-28-9-8-24-15(11-4-6-21-7-5-11)22-23-16(24)29-14-3-2-12(17(18,19)20)10-13(14)25(26)27/h2-7,10H,8-9H2,1H3
InChIKeyGFWAGCLNFMQGGT-UHFFFAOYSA-N
XLogP4.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (CID 24565679) is 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is COCCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccncc1.
What is the InChIKey of 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GFWAGCLNFMQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c1-28-9-8-24-15(11-4-6-21-7-5-11)22-23-16(24)29-14-3-2-12(17(18,19)20)10-13(14)25(26)27/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 425.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 24565679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).