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

C10H19IN6 — CID 119118254

IUPAC2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCn1cncn1
InChIInChI=1S/C10H18N6.HI/c11-10(14-6-9-2-1-3-9)13-4-5-16-8-12-7-15-16;/h7-9H,1-6H2,(H3,11,13,14);1H
InChIKeyUYMRFVYKEFNWCM-UHFFFAOYSA-N
MW350.21 g/mol
LogP0.60
Rot. Bonds5

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

2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119118254) has the molecular formula C10H19IN6 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119118254
Molecular FormulaC10H19IN6
Molecular Weight350.21 g/mol
Exact Mass350.07
IUPAC Name2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCn1cncn1
InChIInChI=1S/C10H18N6.HI/c11-10(14-6-9-2-1-3-9)13-4-5-16-8-12-7-15-16;/h7-9H,1-6H2,(H3,11,13,14);1H
InChIKeyUYMRFVYKEFNWCM-UHFFFAOYSA-N
XLogP0.60
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 50.60
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

(1r,3r)-3-[(1H-1,2,4-triazol-1-yl)methyl]cyclobutan-1-amine
CID 137964605
2-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine
CID 62446623
N-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine
CID 155742423
4-Methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 163277327
(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 167047349
N-tert-butyl-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 170534813
(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine;hydrochloride
CID 170534889
4-Methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine;hydrochloride
CID 174200056
N-(cyclohexylmethyl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 14747637
4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine
CID 61347317
N-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 62041881
N-(2-methylpropyl)-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62446441

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (CID 119118254) is 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCCn1cncn1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UYMRFVYKEFNWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6.HI/c11-10(14-6-9-2-1-3-9)13-4-5-16-8-12-7-15-16;/h7-9H,1-6H2,(H3,11,13,14);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 350.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119118254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).