2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C14H23N7S — CID 109424354

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H23N7S/c1-6-15-14(16-7-13-19-18-10(2)21(13)5)20(4)8-12-9-22-11(3)17-12/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyWUPMFFNLHFSMFN-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.49
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424354) has the molecular formula C14H23N7S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424354
Molecular FormulaC14H23N7S
Molecular Weight321.45 g/mol
Exact Mass321.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H23N7S/c1-6-15-14(16-7-13-19-18-10(2)21(13)5)20(4)8-12-9-22-11(3)17-12/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyWUPMFFNLHFSMFN-UHFFFAOYSA-N
XLogP1.49
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421898
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421958
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424794
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111694819

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424354) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is WUPMFFNLHFSMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7S/c1-6-15-14(16-7-13-19-18-10(2)21(13)5)20(4)8-12-9-22-11(3)17-12/h9H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 321.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).