1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine

C21H24N6 — CID 111020287

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NCc2nnc3n2CCC3)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N6/c1-16-9-11-17(12-10-16)14-22-21(24-18-6-3-2-4-7-18)23-15-20-26-25-19-8-5-13-27(19)20/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24)
InChIKeyVMUKUVPSQIJLMF-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.29
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 111020287) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID111020287
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NCc2nnc3n2CCC3)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N6/c1-16-9-11-17(12-10-16)14-22-21(24-18-6-3-2-4-7-18)23-15-20-26-25-19-8-5-13-27(19)20/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24)
InChIKeyVMUKUVPSQIJLMF-UHFFFAOYSA-N
XLogP3.29
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.29
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'}

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111901342
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111245260
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111636311
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553467
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111636310
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
CID 119117063
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111937891

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 111020287) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine is Cc1ccc(C/N=C(\NCc2nnc3n2CCC3)Nc2ccccc2)cc1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is VMUKUVPSQIJLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-16-9-11-17(12-10-16)14-22-21(24-18-6-3-2-4-7-18)23-15-20-26-25-19-8-5-13-27(19)20/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 360.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 111020287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).