propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate

C12H12N4O4S — CID 56772848

IUPACpropyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
SMILESCCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H12N4O4S/c1-2-5-20-11(17)9-6-8(16(18)19)3-4-10(9)21-12-13-7-14-15-12/h3-4,6-7H,2,5H2,1H3,(H,13,14,15)
InChIKeyVWPUIQMQBKJYSD-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.43
Rot. Bonds6

About propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate

propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate (PubChem CID 56772848) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate.

Molecular Properties

Compound Namepropyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
PubChem CID56772848
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Namepropyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
SMILESCCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H12N4O4S/c1-2-5-20-11(17)9-6-8(16(18)19)3-4-10(9)21-12-13-7-14-15-12/h3-4,6-7H,2,5H2,1H3,(H,13,14,15)
InChIKeyVWPUIQMQBKJYSD-UHFFFAOYSA-N
XLogP2.43
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.43
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

5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 56772874
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716205
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220

Frequently Asked Questions

What is the IUPAC name of propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate?
The IUPAC name of propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate (CID 56772848) is propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate.
What is the SMILES notation for propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate?
The canonical SMILES for propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate is CCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1.
What is the InChIKey of propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate?
The InChIKey is VWPUIQMQBKJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-2-5-20-11(17)9-6-8(16(18)19)3-4-10(9)21-12-13-7-14-15-12/h3-4,6-7H,2,5H2,1H3,(H,13,14,15).
What are the key properties of propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate?
propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate has a molecular weight of 308.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate is sourced from PubChem (CID 56772848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).