2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine

C22H26N8S — CID 111864046

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCc2ccc(-n3cccn3)cc2)NCc2cccs2)n1C
InChIInChI=1S/C22H26N8S/c1-17-27-28-21(29(17)2)16-25-22(24-15-20-5-3-14-31-20)23-12-10-18-6-8-19(9-7-18)30-13-4-11-26-30/h3-9,11,13-14H,10,12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyPLBJKURNOFLFAO-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.85
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111864046) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111864046
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCc2ccc(-n3cccn3)cc2)NCc2cccs2)n1C
InChIInChI=1S/C22H26N8S/c1-17-27-28-21(29(17)2)16-25-22(24-15-20-5-3-14-31-20)23-12-10-18-6-8-19(9-7-18)30-13-4-11-26-30/h3-9,11,13-14H,10,12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyPLBJKURNOFLFAO-UHFFFAOYSA-N
XLogP2.85
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864658
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215174
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753860
3-[2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669021
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111717713
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111039657
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111581826
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111131574

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111864046) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is Cc1nnc(C/N=C(/NCCc2ccc(-n3cccn3)cc2)NCc2cccs2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is PLBJKURNOFLFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-17-27-28-21(29(17)2)16-25-22(24-15-20-5-3-14-31-20)23-12-10-18-6-8-19(9-7-18)30-13-4-11-26-30/h3-9,11,13-14H,10,12,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 434.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111864046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).