N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C19H19FN6O — CID 24856374

IUPACN-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C19H19FN6O/c1-12-17(24-25-26(12)11-14-4-8-16(20)9-5-14)19(27)23-10-13-2-6-15(7-3-13)18(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,23,27)
InChIKeyHRECFXPFJFCWJT-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.99
Rot. Bonds6

About N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 24856374) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID24856374
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C19H19FN6O/c1-12-17(24-25-26(12)11-14-4-8-16(20)9-5-14)19(27)23-10-13-2-6-15(7-3-13)18(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,23,27)
InChIKeyHRECFXPFJFCWJT-UHFFFAOYSA-N
XLogP1.99
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide 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

ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 170745863
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 155484117
N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 129403357
dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
CID 59583408
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
CID 119047806
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366240

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 24856374) is N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is HRECFXPFJFCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-12-17(24-25-26(12)11-14-4-8-16(20)9-5-14)19(27)23-10-13-2-6-15(7-3-13)18(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,23,27).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 24856374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).