1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C16H21N7S — CID 111533763

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCc2nnc3ccccn23)s1
InChIInChI=1S/C16H21N7S/c1-3-12-10-19-15(24-12)11-20-16(17-2)18-8-7-14-22-21-13-6-4-5-9-23(13)14/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,17,18,20)
InChIKeyXZCGUUZZANDVMY-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.66
Rot. Bonds6

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111533763) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111533763
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCc2nnc3ccccn23)s1
InChIInChI=1S/C16H21N7S/c1-3-12-10-19-15(24-12)11-20-16(17-2)18-8-7-14-22-21-13-6-4-5-9-23(13)14/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,17,18,20)
InChIKeyXZCGUUZZANDVMY-UHFFFAOYSA-N
XLogP1.66
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.66
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-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111510155
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
CID 111535580
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111510154
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111174889
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111265058
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111411907
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111533763) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCc1cnc(CN/C(=N\C)NCCc2nnc3ccccn23)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is XZCGUUZZANDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-3-12-10-19-15(24-12)11-20-16(17-2)18-8-7-14-22-21-13-6-4-5-9-23(13)14/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 343.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111533763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).