N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide

C21H20F2N8O2 — CID 170785776

IUPACN'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide
SMILESO=C(NNC(=O)C(F)F)c1ccc(Cn2cc(-c3ccc(NC4=NCCN4)cc3)nn2)cc1
InChIInChI=1S/C21H20F2N8O2/c22-18(23)20(33)29-28-19(32)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H,28,32)(H,29,33)(H2,24,25,26)
InChIKeyCVOBCQXIZRONMB-UHFFFAOYSA-N
MW454.44 g/mol
LogP1.39
Rot. Bonds6

About N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide

N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide (PubChem CID 170785776) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide
PubChem CID170785776
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC NameN'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide
SMILESO=C(NNC(=O)C(F)F)c1ccc(Cn2cc(-c3ccc(NC4=NCCN4)cc3)nn2)cc1
InChIInChI=1S/C21H20F2N8O2/c22-18(23)20(33)29-28-19(32)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H,28,32)(H,29,33)(H2,24,25,26)
InChIKeyCVOBCQXIZRONMB-UHFFFAOYSA-N
XLogP1.39
TPSA125.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide with MolForge

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

Launch Full Analysis

Related Compounds

N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
CID 50991199
4-[[4-[4-(dimethylamino)phenyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 87527968
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
N-hydroxy-4-[[4-[4-(morpholin-4-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
CID 50991200
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-[3-hydroxy-2-(hydroxymethyl)propoxy]benzamide
CID 22246046
1-(3,4-difluorophenyl)-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one;hydrochloride
CID 18469991
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 22246071
3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 18469982
1-(2,5-difluorophenyl)-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one
CID 18470005
N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
CID 102040109
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-(1-piperidin-4-ylethoxy)benzamide
CID 22246022
N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44550829

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide?
The IUPAC name of N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide (CID 170785776) is N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide.
What is the SMILES notation for N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide?
The canonical SMILES for N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide is O=C(NNC(=O)C(F)F)c1ccc(Cn2cc(-c3ccc(NC4=NCCN4)cc3)nn2)cc1.
What is the InChIKey of N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide?
The InChIKey is CVOBCQXIZRONMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c22-18(23)20(33)29-28-19(32)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H,28,32)(H,29,33)(H2,24,25,26).
What are the key properties of N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide?
N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide has a molecular weight of 454.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroacetyl)-4-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]triazol-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 170785776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).