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

C15H11N5O3 — CID 974948

IUPAC(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O3/c16-15-17-13(10-5-2-1-3-6-10)18-19(15)14(21)11-7-4-8-12(9-11)20(22)23/h1-9H,(H2,16,17,18)
InChIKeyYSDPMQKSXIKGNI-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.12
Rot. Bonds3

About (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone

(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone (PubChem CID 974948) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone
PubChem CID974948
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O3/c16-15-17-13(10-5-2-1-3-6-10)18-19(15)14(21)11-7-4-8-12(9-11)20(22)23/h1-9H,(H2,16,17,18)
InChIKeyYSDPMQKSXIKGNI-UHFFFAOYSA-N
XLogP2.12
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.12
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 (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone (CID 974948) is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone is Nc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is YSDPMQKSXIKGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c16-15-17-13(10-5-2-1-3-6-10)18-19(15)14(21)11-7-4-8-12(9-11)20(22)23/h1-9H,(H2,16,17,18).
What are the key properties of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone?
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 309.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 974948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).