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

C11H9FN4O4S — CID 104700162

IUPACmethyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Sc2nncn2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9FN4O4S/c1-15-5-13-14-11(15)21-9-3-6(10(17)20-2)7(12)4-8(9)16(18)19/h3-5H,1-2H3
InChIKeyOVJRWLYWEBSPHI-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.80
Rot. Bonds4

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

methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate (PubChem CID 104700162) has the molecular formula C11H9FN4O4S and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
PubChem CID104700162
Molecular FormulaC11H9FN4O4S
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Namemethyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Sc2nncn2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9FN4O4S/c1-15-5-13-14-11(15)21-9-3-6(10(17)20-2)7(12)4-8(9)16(18)19/h3-5H,1-2H3
InChIKeyOVJRWLYWEBSPHI-UHFFFAOYSA-N
XLogP1.80
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.80
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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Related Compounds

methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604178
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate (CID 104700162) is methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate is COC(=O)c1cc(Sc2nncn2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate?
The InChIKey is OVJRWLYWEBSPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O4S/c1-15-5-13-14-11(15)21-9-3-6(10(17)20-2)7(12)4-8(9)16(18)19/h3-5H,1-2H3.
What are the key properties of methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate?
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate is sourced from PubChem (CID 104700162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).