N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C24H23N7OS — CID 126515165

IUPACN'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N7OS/c25-23(19-12-6-2-7-13-19)29-30(26)16-22-27-28-24(31(22)20-14-8-3-9-15-20)33-17-21(32)18-10-4-1-5-11-18/h1-15H,16-17,26H2,(H2,25,29)
InChIKeyHWFVHNDFJJWTHL-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.24
Rot. Bonds9

About N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 126515165) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
PubChem CID126515165
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC NameN'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N7OS/c25-23(19-12-6-2-7-13-19)29-30(26)16-22-27-28-24(31(22)20-14-8-3-9-15-20)33-17-21(32)18-10-4-1-5-11-18/h1-15H,16-17,26H2,(H2,25,29)
InChIKeyHWFVHNDFJJWTHL-UHFFFAOYSA-N
XLogP3.24
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide 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

2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1169785
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21012919
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914007
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 1441468

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 126515165) is N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is N/C(=N\N(N)Cc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is HWFVHNDFJJWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c25-23(19-12-6-2-7-13-19)29-30(26)16-22-27-28-24(31(22)20-14-8-3-9-15-20)33-17-21(32)18-10-4-1-5-11-18/h1-15H,16-17,26H2,(H2,25,29).
What are the key properties of N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 457.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 126515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).