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

C9H7N5O3 — CID 2737697

IUPAC(3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone
SMILESNc1ncn(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7N5O3/c10-9-11-5-13(12-9)8(15)6-3-1-2-4-7(6)14(16)17/h1-5H,(H2,10,12)
InChIKeyLWEBVUNWOXSMMG-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.46
Rot. Bonds2

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

(3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone (PubChem CID 2737697) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone
PubChem CID2737697
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name(3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone
SMILESNc1ncn(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7N5O3/c10-9-11-5-13(12-9)8(15)6-3-1-2-4-7(6)14(16)17/h1-5H,(H2,10,12)
InChIKeyLWEBVUNWOXSMMG-UHFFFAOYSA-N
XLogP0.46
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone (CID 2737697) is (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone is Nc1ncn(C(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is LWEBVUNWOXSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c10-9-11-5-13(12-9)8(15)6-3-1-2-4-7(6)14(16)17/h1-5H,(H2,10,12).
What are the key properties of (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone?
(3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 233.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 2737697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).