3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C10H11N5O3S — CID 62882657

IUPAC3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2N)n[nH]c1=O
InChIInChI=1S/C10H11N5O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(15(17)18)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,16)
InChIKeyYWXHEIVFGZUNCW-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.23
Rot. Bonds4

About 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882657) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882657
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2N)n[nH]c1=O
InChIInChI=1S/C10H11N5O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(15(17)18)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,16)
InChIKeyYWXHEIVFGZUNCW-UHFFFAOYSA-N
XLogP1.23
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882657) is 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc([N+](=O)[O-])cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is YWXHEIVFGZUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(15(17)18)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,16).
What are the key properties of 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).