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

C22H17N5O3 — CID 2208787

IUPAC[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C22H17N5O3/c28-21(18-12-7-13-19(14-18)27(29)30)26-22(23-15-16-8-3-1-4-9-16)24-20(25-26)17-10-5-2-6-11-17/h1-14H,15H2,(H,23,24,25)
InChIKeyQEYZDKZLRQDCPF-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.15
Rot. Bonds6

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

[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 2208787) 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]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID2208787
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C22H17N5O3/c28-21(18-12-7-13-19(14-18)27(29)30)26-22(23-15-16-8-3-1-4-9-16)24-20(25-26)17-10-5-2-6-11-17/h1-14H,15H2,(H,23,24,25)
InChIKeyQEYZDKZLRQDCPF-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'}

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Related Compounds

N-benzyl-1-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1295977
N-(4-fluorobenzyl)-1-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2212212
N-hydroxy-4-[[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164624710
3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 2086062
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 3439316
(E)-3-(3-nitrophenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)prop-2-enamide
CID 57397477
(5-amino-3-phenyl-1H-1,2,4-triazol-1-yl)(3-nitrophenyl)methanone
CID 974948
N-(2-Ethyl-phenyl)-2-[2-(3-nitro-benzoyl)-5-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3134119
N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 42809856
N-{4-[3-Ethoxy-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-YL]phenyl}-3-nitrobenzamide
CID 45942524
N-{4-[5-(4-Fluorophenyl)-3-methoxy-1H-1,2,4-triazol-1-YL]phenyl}-3-nitrobenzamide
CID 45970774
N-[7-(4-fluorophenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 74723872

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (CID 2208787) is [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)n1nc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is QEYZDKZLRQDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-21(18-12-7-13-19(14-18)27(29)30)26-22(23-15-16-8-3-1-4-9-16)24-20(25-26)17-10-5-2-6-11-17/h1-14H,15H2,(H,23,24,25).
What are the key properties of [5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-(3-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]-(3-nitrophenyl)methanone is sourced from PubChem (CID 2208787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).