N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C24H21N5O3 — CID 46435297

IUPACN-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5O3/c1-17(23(18-8-4-2-5-9-18)19-10-6-3-7-11-19)27-24(30)20-12-13-21(22(14-20)29(31)32)28-16-25-15-26-28/h2-17,23H,1H3,(H,27,30)
InChIKeyBINNAAHVMPUIIU-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.13
Rot. Bonds7

About N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 46435297) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID46435297
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC NameN-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5O3/c1-17(23(18-8-4-2-5-9-18)19-10-6-3-7-11-19)27-24(30)20-12-13-21(22(14-20)29(31)32)28-16-25-15-26-28/h2-17,23H,1H3,(H,27,30)
InChIKeyBINNAAHVMPUIIU-UHFFFAOYSA-N
XLogP4.13
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829

Frequently Asked Questions

What is the IUPAC name of N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 46435297) is N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is BINNAAHVMPUIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-17(23(18-8-4-2-5-9-18)19-10-6-3-7-11-19)27-24(30)20-12-13-21(22(14-20)29(31)32)28-16-25-15-26-28/h2-17,23H,1H3,(H,27,30).
What are the key properties of N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 427.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 46435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).