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

C17H29N7O — CID 111676532

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C17H29N7O/c1-5-13(6-2)15-9-14(25-23-15)10-19-17(18-7-3)20-11-16-22-21-12-24(16)8-4/h9,12-13H,5-8,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyAUYSMXMIQCMDEB-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.44
Rot. Bonds9

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111676532) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111676532
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C17H29N7O/c1-5-13(6-2)15-9-14(25-23-15)10-19-17(18-7-3)20-11-16-22-21-12-24(16)8-4/h9,12-13H,5-8,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyAUYSMXMIQCMDEB-UHFFFAOYSA-N
XLogP2.44
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111676532) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1CC)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is AUYSMXMIQCMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-5-13(6-2)15-9-14(25-23-15)10-19-17(18-7-3)20-11-16-22-21-12-24(16)8-4/h9,12-13H,5-8,10-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111676532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).