2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C14H17F3IN7O — CID 111705034

IUPAC2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCc1ncnn1C.I
InChIInChI=1S/C14H16F3N7O.HI/c1-18-14(19-5-10-21-7-22-24(10)2)20-6-11(25)23-9-4-3-8(15)12(16)13(9)17;/h3-4,7H,5-6H2,1-2H3,(H,23,25)(H2,18,19,20);1H
InChIKeyQQZFTIULOMFTQL-UHFFFAOYSA-N
MW483.24 g/mol
LogP1.15
Rot. Bonds5

About 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111705034) has the molecular formula C14H17F3IN7O and a molecular weight of 483.24 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111705034
Molecular FormulaC14H17F3IN7O
Molecular Weight483.24 g/mol
Exact Mass483.05
IUPAC Name2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCc1ncnn1C.I
InChIInChI=1S/C14H16F3N7O.HI/c1-18-14(19-5-10-21-7-22-24(10)2)20-6-11(25)23-9-4-3-8(15)12(16)13(9)17;/h3-4,7H,5-6H2,1-2H3,(H,23,25)(H2,18,19,20);1H
InChIKeyQQZFTIULOMFTQL-UHFFFAOYSA-N
XLogP1.15
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.24
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide 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-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111674651
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109431304
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111940908
2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111845455
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111200479
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111705034) is 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCc1ncnn1C.I.
What is the InChIKey of 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is QQZFTIULOMFTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N7O.HI/c1-18-14(19-5-10-21-7-22-24(10)2)20-6-11(25)23-9-4-3-8(15)12(16)13(9)17;/h3-4,7H,5-6H2,1-2H3,(H,23,25)(H2,18,19,20);1H.
What are the key properties of 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 483.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111705034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).