methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate

C11H8F2N4O4S — CID 91685723

IUPACmethyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2n[nH]c(C(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8F2N4O4S/c1-21-10(18)5-2-3-7(6(4-5)17(19)20)22-11-14-9(8(12)13)15-16-11/h2-4,8H,1H3,(H,14,15,16)
InChIKeyZTMMBFHOJNGYQE-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate

methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate (PubChem CID 91685723) has the molecular formula C11H8F2N4O4S and a molecular weight of 330.27 g/mol. Its IUPAC name is methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
PubChem CID91685723
Molecular FormulaC11H8F2N4O4S
Molecular Weight330.27 g/mol
Exact Mass330.02
IUPAC Namemethyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2n[nH]c(C(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8F2N4O4S/c1-21-10(18)5-2-3-7(6(4-5)17(19)20)22-11-14-9(8(12)13)15-16-11/h2-4,8H,1H3,(H,14,15,16)
InChIKeyZTMMBFHOJNGYQE-UHFFFAOYSA-N
XLogP2.59
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 30295976
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
CID 2746893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate (CID 91685723) is methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate is COC(=O)c1ccc(Sc2n[nH]c(C(F)F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate?
The InChIKey is ZTMMBFHOJNGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O4S/c1-21-10(18)5-2-3-7(6(4-5)17(19)20)22-11-14-9(8(12)13)15-16-11/h2-4,8H,1H3,(H,14,15,16).
What are the key properties of methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate?
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate has a molecular weight of 330.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 91685723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).