2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine

C21H22F3N5O2S2 — CID 131987474

IUPAC2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCCSc1cc(SC(C)(C)C)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H22F3N5O2S2/c1-6-32-16-11-17(33-20(2,3)4)15(29(30)31)10-13(16)18-26-27-19(28(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3
InChIKeyNKFYIUSJSLEFRF-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.47
Rot. Bonds6

About 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine

2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (PubChem CID 131987474) has the molecular formula C21H22F3N5O2S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
PubChem CID131987474
Molecular FormulaC21H22F3N5O2S2
Molecular Weight497.57 g/mol
Exact Mass497.12
IUPAC Name2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCCSc1cc(SC(C)(C)C)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H22F3N5O2S2/c1-6-32-16-11-17(33-20(2,3)4)15(29(30)31)10-13(16)18-26-27-19(28(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3
InChIKeyNKFYIUSJSLEFRF-UHFFFAOYSA-N
XLogP6.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.47
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 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (CID 131987474) is 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is CCSc1cc(SC(C)(C)C)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is NKFYIUSJSLEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S2/c1-6-32-16-11-17(33-20(2,3)4)15(29(30)31)10-13(16)18-26-27-19(28(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3.
What are the key properties of 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 497.57 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylsulfanyl-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 131987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).