1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C14H28N6OS — CID 110935005

IUPAC1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCOCCN/C(N)=N/CCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C14H28N6OS/c1-11(2)10-20-12(18-19-14(20)22-4)6-5-7-16-13(15)17-8-9-21-3/h11H,5-10H2,1-4H3,(H3,15,16,17)
InChIKeyTXDNWTSCGLRFKX-UHFFFAOYSA-N
MW328.49 g/mol
LogP1.14
Rot. Bonds10

About 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 110935005) has the molecular formula C14H28N6OS and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID110935005
Molecular FormulaC14H28N6OS
Molecular Weight328.49 g/mol
Exact Mass328.20
IUPAC Name1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCOCCN/C(N)=N/CCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C14H28N6OS/c1-11(2)10-20-12(18-19-14(20)22-4)6-5-7-16-13(15)17-8-9-21-3/h11H,5-10H2,1-4H3,(H3,15,16,17)
InChIKeyTXDNWTSCGLRFKX-UHFFFAOYSA-N
XLogP1.14
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069836
1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069882
2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111069903
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111402012
1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111943090
2-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 83886429
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111971581
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069900
4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
CID 110935010
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 110935005) is 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is COCCN/C(N)=N/CCCc1nnc(SC)n1CC(C)C.
What is the InChIKey of 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is TXDNWTSCGLRFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6OS/c1-11(2)10-20-12(18-19-14(20)22-4)6-5-7-16-13(15)17-8-9-21-3/h11H,5-10H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 328.49 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 110935005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).