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

C13H12N4O5S — CID 136921629

IUPAC2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Cc2nnc(SCC(=O)O)[nH]c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c1-7-2-3-8(10(4-7)17(21)22)5-9-12(20)14-13(16-15-9)23-6-11(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,14,16,20)
InChIKeyBVHSIKFHRWOPMT-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.15
Rot. Bonds6

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

2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid (PubChem CID 136921629) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
PubChem CID136921629
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Cc2nnc(SCC(=O)O)[nH]c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c1-7-2-3-8(10(4-7)17(21)22)5-9-12(20)14-13(16-15-9)23-6-11(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,14,16,20)
InChIKeyBVHSIKFHRWOPMT-UHFFFAOYSA-N
XLogP1.15
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.15
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-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid (CID 136921629) is 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid is Cc1ccc(Cc2nnc(SCC(=O)O)[nH]c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
The InChIKey is BVHSIKFHRWOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-7-2-3-8(10(4-7)17(21)22)5-9-12(20)14-13(16-15-9)23-6-11(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,14,16,20).
What are the key properties of 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid?
2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid has a molecular weight of 336.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136921629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).