(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone

C10H9N5O4 — CID 888401

IUPAC(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)n2cnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-19-8-3-2-6(4-7(8)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13)
InChIKeyDFDHQJGHLGZUGD-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.47
Rot. Bonds3

About (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 888401) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone
PubChem CID888401
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)n2cnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-19-8-3-2-6(4-7(8)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13)
InChIKeyDFDHQJGHLGZUGD-UHFFFAOYSA-N
XLogP0.47
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
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-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone (CID 888401) is (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)n2cnnc2N)cc1[N+](=O)[O-].
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is DFDHQJGHLGZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-19-8-3-2-6(4-7(8)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 263.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 888401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).