3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C9H8ClN5O3S — CID 62883600

IUPAC3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)ccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C9H8ClN5O3S/c1-2-14-8(16)12-13-9(14)19-7-5(15(17)18)3-4-6(10)11-7/h3-4H,2H2,1H3,(H,12,16)
InChIKeyQNCBYOANPWPHQI-UHFFFAOYSA-N
MW301.72 g/mol
LogP1.70
Rot. Bonds4

About 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883600) has the molecular formula C9H8ClN5O3S and a molecular weight of 301.72 g/mol. Its IUPAC name is 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883600
Molecular FormulaC9H8ClN5O3S
Molecular Weight301.72 g/mol
Exact Mass301.00
IUPAC Name3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)ccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C9H8ClN5O3S/c1-2-14-8(16)12-13-9(14)19-7-5(15(17)18)3-4-6(10)11-7/h3-4H,2H2,1H3,(H,12,16)
InChIKeyQNCBYOANPWPHQI-UHFFFAOYSA-N
XLogP1.70
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
CID 115932599
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883949
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63732919
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
4-chloro-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpyrimidine-5-carbaldehyde
CID 80726197
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883600) is 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(Cl)ccc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is QNCBYOANPWPHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O3S/c1-2-14-8(16)12-13-9(14)19-7-5(15(17)18)3-4-6(10)11-7/h3-4H,2H2,1H3,(H,12,16).
What are the key properties of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 301.72 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).