1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine

C17H24N6O2 — CID 111039279

IUPAC1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1
InChIInChI=1S/C17H24N6O2/c1-3-24-12-7-8-14(25-4-2)13(10-12)20-17(18)19-11-16-22-21-15-6-5-9-23(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H3,18,19,20)
InChIKeyYBFWBDLTCVMYEO-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.95
Rot. Bonds7

About 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine

1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine (PubChem CID 111039279) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
PubChem CID111039279
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1
InChIInChI=1S/C17H24N6O2/c1-3-24-12-7-8-14(25-4-2)13(10-12)20-17(18)19-11-16-22-21-15-6-5-9-23(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H3,18,19,20)
InChIKeyYBFWBDLTCVMYEO-UHFFFAOYSA-N
XLogP1.95
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.95
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

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-(2,5-diethoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036564
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119117958
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111817223
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
CID 111090131
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,6-diethylphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111072658

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine (CID 111039279) is 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine?
The InChIKey is YBFWBDLTCVMYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-24-12-7-8-14(25-4-2)13(10-12)20-17(18)19-11-16-22-21-15-6-5-9-23(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine?
1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine has a molecular weight of 344.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine is sourced from PubChem (CID 111039279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).