4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine

C17H14F3N5O3S — CID 60597214

IUPAC4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(OCCSc2nnc(-c3ccncc3)n2CC(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-24-15(12-4-6-21-7-5-12)22-23-16(24)29-9-8-28-14-3-1-2-13(10-14)25(26)27/h1-7,10H,8-9,11H2
InChIKeyHUKOZFBZSJPPAI-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.98
Rot. Bonds8

About 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 60597214) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID60597214
Molecular FormulaC17H14F3N5O3S
Molecular Weight425.39 g/mol
Exact Mass425.08
IUPAC Name4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(OCCSc2nnc(-c3ccncc3)n2CC(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-24-15(12-4-6-21-7-5-12)22-23-16(24)29-9-8-28-14-3-1-2-13(10-14)25(26)27/h1-7,10H,8-9,11H2
InChIKeyHUKOZFBZSJPPAI-UHFFFAOYSA-N
XLogP3.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133329054
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
N-(3-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681915
3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 46484176
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 126104250

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine (CID 60597214) is 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine is O=[N+]([O-])c1cccc(OCCSc2nnc(-c3ccncc3)n2CC(F)(F)F)c1.
What is the InChIKey of 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HUKOZFBZSJPPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c18-17(19,20)11-24-15(12-4-6-21-7-5-12)22-23-16(24)29-9-8-28-14-3-1-2-13(10-14)25(26)27/h1-7,10H,8-9,11H2.
What are the key properties of 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 425.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 60597214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).