methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate

C6H8N4O4 — CID 3156651

IUPACmethyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKeyFIJGITPHCVSQPP-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.25
Rot. Bonds4

About methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate

methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate (PubChem CID 3156651) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
PubChem CID3156651
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKeyFIJGITPHCVSQPP-UHFFFAOYSA-N
XLogP-0.25
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
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 methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate (CID 3156651) is methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate is COC(=O)CCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate?
The InChIKey is FIJGITPHCVSQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3.
What are the key properties of methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate?
methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate has a molecular weight of 200.15 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 3156651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).