3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

C17H15FN4O3S — CID 133427061

IUPAC3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCCOc1cc(Sc2nnc(-c3ccccc3F)n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3S/c1-3-25-15-10-11(8-9-14(15)22(23)24)26-17-20-19-16(21(17)2)12-6-4-5-7-13(12)18/h4-10H,3H2,1-2H3
InChIKeyJJEQGJSAFBGQCM-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.08
Rot. Bonds6

About 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 133427061) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID133427061
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCCOc1cc(Sc2nnc(-c3ccccc3F)n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3S/c1-3-25-15-10-11(8-9-14(15)22(23)24)26-17-20-19-16(21(17)2)12-6-4-5-7-13(12)18/h4-10H,3H2,1-2H3
InChIKeyJJEQGJSAFBGQCM-UHFFFAOYSA-N
XLogP4.08
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.08
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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Related Compounds

3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
CID 133426657
N-(4-fluoro-3-nitrophenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41382079
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 133426823
3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
CID 133413742
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19731853
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133428482
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112785164
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (CID 133427061) is 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is CCOc1cc(Sc2nnc(-c3ccccc3F)n2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is JJEQGJSAFBGQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-3-25-15-10-11(8-9-14(15)22(23)24)26-17-20-19-16(21(17)2)12-6-4-5-7-13(12)18/h4-10H,3H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 374.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 133427061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).