2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid

C12H10N4O5S — CID 136923193

IUPAC2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H10N4O5S/c17-10(18)6-22-12-13-11(19)8(14-15-12)5-7-3-1-2-4-9(7)16(20)21/h1-4H,5-6H2,(H,17,18)(H,13,15,19)
InChIKeySNCKHUPMWBOJMP-UHFFFAOYSA-N
MW322.30 g/mol
LogP0.84
Rot. Bonds6

About 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid

2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid (PubChem CID 136923193) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
PubChem CID136923193
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H10N4O5S/c17-10(18)6-22-12-13-11(19)8(14-15-12)5-7-3-1-2-4-9(7)16(20)21/h1-4H,5-6H2,(H,17,18)(H,13,15,19)
InChIKeySNCKHUPMWBOJMP-UHFFFAOYSA-N
XLogP0.84
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid (CID 136923193) is 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The InChIKey is SNCKHUPMWBOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5S/c17-10(18)6-22-12-13-11(19)8(14-15-12)5-7-3-1-2-4-9(7)16(20)21/h1-4H,5-6H2,(H,17,18)(H,13,15,19).
What are the key properties of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid has a molecular weight of 322.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136923193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).