[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

C22H17N5O3 — CID 1295977

IUPAC[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C22H17N5O3/c28-21(18-11-13-19(14-12-18)27(29)30)26-22(23-15-16-7-3-1-4-8-16)24-20(25-26)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,24,25)
InChIKeyIDSGYWPTICJOGF-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.15
Rot. Bonds6

About [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 1295977) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID1295977
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C22H17N5O3/c28-21(18-11-13-19(14-12-18)27(29)30)26-22(23-15-16-7-3-1-4-8-16)24-20(25-26)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,24,25)
InChIKeyIDSGYWPTICJOGF-UHFFFAOYSA-N
XLogP4.15
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.15
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'}

Analyze [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 1295977) is [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is IDSGYWPTICJOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-21(18-11-13-19(14-12-18)27(29)30)26-22(23-15-16-7-3-1-4-8-16)24-20(25-26)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,24,25).
What are the key properties of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 399.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1295977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).