3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C14H13N5O6S — CID 86261902

IUPAC3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H13N5O6S/c20-11(15-8-1-3-9(4-2-8)19(24)25)7-26-14-16-13(23)10(17-18-14)5-6-12(21)22/h1-4H,5-7H2,(H,15,20)(H,21,22)(H,16,18,23)
InChIKeyFVGKABKQZXPXPA-UHFFFAOYSA-N
MW379.35 g/mol
LogP0.82
Rot. Bonds8

About 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 86261902) has the molecular formula C14H13N5O6S and a molecular weight of 379.35 g/mol. Its IUPAC name is 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID86261902
Molecular FormulaC14H13N5O6S
Molecular Weight379.35 g/mol
Exact Mass379.06
IUPAC Name3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H13N5O6S/c20-11(15-8-1-3-9(4-2-8)19(24)25)7-26-14-16-13(23)10(17-18-14)5-6-12(21)22/h1-4H,5-7H2,(H,15,20)(H,21,22)(H,16,18,23)
InChIKeyFVGKABKQZXPXPA-UHFFFAOYSA-N
XLogP0.82
TPSA168.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 86261902) is 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is FVGKABKQZXPXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6S/c20-11(15-8-1-3-9(4-2-8)19(24)25)7-26-14-16-13(23)10(17-18-14)5-6-12(21)22/h1-4H,5-7H2,(H,15,20)(H,21,22)(H,16,18,23).
What are the key properties of 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 379.35 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 86261902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).