N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide

C12H23IN6O — CID 120762698

IUPACN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C)n1ncnc1C/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C12H22N6O.HI/c1-12(2,3)18-10(15-9-16-18)8-14-11(13)17-4-6-19-7-5-17;/h9H,4-8H2,1-3H3,(H2,13,14);1H
InChIKeyOBYNREGFCOBVGQ-UHFFFAOYSA-N
MW394.26 g/mol
LogP0.80
Rot. Bonds2

About N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide

N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 120762698) has the molecular formula C12H23IN6O and a molecular weight of 394.26 g/mol. Its IUPAC name is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID120762698
Molecular FormulaC12H23IN6O
Molecular Weight394.26 g/mol
Exact Mass394.10
IUPAC NameN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C)n1ncnc1C/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C12H22N6O.HI/c1-12(2,3)18-10(15-9-16-18)8-14-11(13)17-4-6-19-7-5-17;/h9H,4-8H2,1-3H3,(H2,13,14);1H
InChIKeyOBYNREGFCOBVGQ-UHFFFAOYSA-N
XLogP0.80
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 120762630
N'-[(4-tert-butylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111045453
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]morpholine-4-carboximidamide
CID 111813984
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120663185
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 120663168
2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 120762688
N'-[(2-methylpyrimidin-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119119928
N'-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111100700
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 111031625
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119119988
N'-[(3-methyl-2-pyridinyl)methyl]morpholine-4-carboximidamide
CID 111802374

Frequently Asked Questions

What is the IUPAC name of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (CID 120762698) is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is CC(C)(C)n1ncnc1C/N=C(\N)N1CCOCC1.I.
What is the InChIKey of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is OBYNREGFCOBVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O.HI/c1-12(2,3)18-10(15-9-16-18)8-14-11(13)17-4-6-19-7-5-17;/h9H,4-8H2,1-3H3,(H2,13,14);1H.
What are the key properties of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 394.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120762698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).