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

C9H19IN6 — CID 119129783

IUPAC2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1cncn1)NC(C)C.I
InChIInChI=1S/C9H18N6.HI/c1-8(2)14-9(10-3)12-4-5-15-7-11-6-13-15;/h6-8H,4-5H2,1-3H3,(H2,10,12,14);1H
InChIKeyKMOVKAQWPITVHV-UHFFFAOYSA-N
MW338.20 g/mol
LogP0.47
Rot. Bonds4

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

2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119129783) has the molecular formula C9H19IN6 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119129783
Molecular FormulaC9H19IN6
Molecular Weight338.20 g/mol
Exact Mass338.07
IUPAC Name2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1cncn1)NC(C)C.I
InChIInChI=1S/C9H18N6.HI/c1-8(2)14-9(10-3)12-4-5-15-7-11-6-13-15;/h6-8H,4-5H2,1-3H3,(H2,10,12,14);1H
InChIKeyKMOVKAQWPITVHV-UHFFFAOYSA-N
XLogP0.47
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 50.47
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-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119115674
1-cyclopentyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119116708
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119114636
1-(furan-2-ylmethyl)-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119114637
(2S)-2-(methylamino)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 165344245
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119163257
2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119117020
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562608
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119150781
1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111234292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (CID 119129783) is 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCn1cncn1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KMOVKAQWPITVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6.HI/c1-8(2)14-9(10-3)12-4-5-15-7-11-6-13-15;/h6-8H,4-5H2,1-3H3,(H2,10,12,14);1H.
What are the key properties of 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 338.20 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119129783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).