1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

C13H22N8 — CID 111698589

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCn1cnnc1CC
InChIInChI=1S/C13H22N8/c1-3-12-20-18-10-21(12)8-7-15-13(14-4-2)16-9-11-5-6-17-19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)(H2,14,15,16)
InChIKeyIAGRMGRASGNPIG-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.32
Rot. Bonds7

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111698589) has the molecular formula C13H22N8 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111698589
Molecular FormulaC13H22N8
Molecular Weight290.37 g/mol
Exact Mass290.20
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCn1cnnc1CC
InChIInChI=1S/C13H22N8/c1-3-12-20-18-10-21(12)8-7-15-13(14-4-2)16-9-11-5-6-17-19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)(H2,14,15,16)
InChIKeyIAGRMGRASGNPIG-UHFFFAOYSA-N
XLogP0.32
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491239
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 109404519
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700670

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (CID 111698589) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is CCN/C(=N\Cc1ccn[nH]1)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is IAGRMGRASGNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8/c1-3-12-20-18-10-21(12)8-7-15-13(14-4-2)16-9-11-5-6-17-19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)(H2,14,15,16).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 290.37 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111698589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).