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

C11H17N7S — CID 119117020

IUPAC2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)NCc1nc(C)cs1
InChIInChI=1S/C11H17N7S/c1-9-6-19-10(17-9)5-15-11(12-2)14-3-4-18-8-13-7-16-18/h6-8H,3-5H2,1-2H3,(H2,12,14,15)
InChIKeyVQVDCCFRWOBNJL-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.41
Rot. Bonds5

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

2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (PubChem CID 119117020) has the molecular formula C11H17N7S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
PubChem CID119117020
Molecular FormulaC11H17N7S
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)NCc1nc(C)cs1
InChIInChI=1S/C11H17N7S/c1-9-6-19-10(17-9)5-15-11(12-2)14-3-4-18-8-13-7-16-18/h6-8H,3-5H2,1-2H3,(H2,12,14,15)
InChIKeyVQVDCCFRWOBNJL-UHFFFAOYSA-N
XLogP0.41
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.41
H-Bond Donors ≤ 52
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

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119163257
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119148599
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119116906
1-(furan-2-ylmethyl)-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119114637
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116905
2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119129783
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146190
2-methyl-1-(2-pyrazol-1-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617127
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116973
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 75432598
2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 119116936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (CID 119117020) is 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cncn1)NCc1nc(C)cs1.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The InChIKey is VQVDCCFRWOBNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7S/c1-9-6-19-10(17-9)5-15-11(12-2)14-3-4-18-8-13-7-16-18/h6-8H,3-5H2,1-2H3,(H2,12,14,15).
What are the key properties of 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine has a molecular weight of 279.37 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 119117020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).