2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C21H24N6 — CID 111855952

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H24N6/c1-22-20(25-14-21(11-12-21)18-5-3-2-4-6-18)24-13-17-7-9-19(10-8-17)27-16-23-15-26-27/h2-10,15-16H,11-14H2,1H3,(H2,22,24,25)
InChIKeyBNXLUEOGYYHVBF-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.66
Rot. Bonds6

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111855952) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111855952
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H24N6/c1-22-20(25-14-21(11-12-21)18-5-3-2-4-6-18)24-13-17-7-9-19(10-8-17)27-16-23-15-26-27/h2-10,15-16H,11-14H2,1H3,(H2,22,24,25)
InChIKeyBNXLUEOGYYHVBF-UHFFFAOYSA-N
XLogP2.66
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine 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

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855674
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855673
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
N-[(1-phenylcyclopropyl)methyl]-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
CID 86996807
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
1-(2,3-diphenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109389195
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111552817
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111857273
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111855952) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is BNXLUEOGYYHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-22-20(25-14-21(11-12-21)18-5-3-2-4-6-18)24-13-17-7-9-19(10-8-17)27-16-23-15-26-27/h2-10,15-16H,11-14H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 360.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111855952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).