1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C12H22N6 — CID 111495550

IUPAC1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCn1cnnc1CC)NC1CC1
InChIInChI=1S/C12H22N6/c1-3-11-17-15-9-18(11)8-7-14-12(13-4-2)16-10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyJECAFRSTKQWXID-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.56
Rot. Bonds6

About 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111495550) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111495550
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCn1cnnc1CC)NC1CC1
InChIInChI=1S/C12H22N6/c1-3-11-17-15-9-18(11)8-7-14-12(13-4-2)16-10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyJECAFRSTKQWXID-UHFFFAOYSA-N
XLogP0.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700184
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111514085
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256114
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111493139
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111495550) is 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CCn1cnnc1CC)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is JECAFRSTKQWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-3-11-17-15-9-18(11)8-7-14-12(13-4-2)16-10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111495550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).