1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C11H23IN6 — CID 111822187

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(N)=N/CC(C)C.I
InChIInChI=1S/C11H22N6.HI/c1-4-10-16-15-8-17(10)6-5-13-11(12)14-7-9(2)3;/h8-9H,4-7H2,1-3H3,(H3,12,13,14);1H
InChIKeyISQSLNQRQSIJIZ-UHFFFAOYSA-N
MW366.25 g/mol
LogP1.02
Rot. Bonds6

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111822187) has the molecular formula C11H23IN6 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111822187
Molecular FormulaC11H23IN6
Molecular Weight366.25 g/mol
Exact Mass366.10
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(N)=N/CC(C)C.I
InChIInChI=1S/C11H22N6.HI/c1-4-10-16-15-8-17(10)6-5-13-11(12)14-7-9(2)3;/h8-9H,4-7H2,1-3H3,(H3,12,13,14);1H
InChIKeyISQSLNQRQSIJIZ-UHFFFAOYSA-N
XLogP1.02
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 51.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
CID 111494748
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111822187) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(N)=N/CC(C)C.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ISQSLNQRQSIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6.HI/c1-4-10-16-15-8-17(10)6-5-13-11(12)14-7-9(2)3;/h8-9H,4-7H2,1-3H3,(H3,12,13,14);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 366.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111822187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).