2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine

C21H30N6 — CID 111852934

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C21H30N6/c1-4-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-8-9-13-21)18-10-6-5-7-11-18/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,22,23,24)
InChIKeyQPMFEIVTDBATAI-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.86
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine (PubChem CID 111852934) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
PubChem CID111852934
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C21H30N6/c1-4-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-8-9-13-21)18-10-6-5-7-11-18/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,22,23,24)
InChIKeyQPMFEIVTDBATAI-UHFFFAOYSA-N
XLogP2.86
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855591
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111010830
N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111363744
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111583890
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637393
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
CID 111359144
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine (CID 111852934) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is QPMFEIVTDBATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-4-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-8-9-13-21)18-10-6-5-7-11-18/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 366.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111852934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).