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

C15H21IN6O — CID 120661279

IUPAC2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/Cc2nncn2-c2ccccc2)CCO1.I
InChIInChI=1S/C15H20N6O.HI/c1-12-10-20(7-8-22-12)15(16)17-9-14-19-18-11-21(14)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,16,17);1H
InChIKeyOJSYHMWKWNNPAO-UHFFFAOYSA-N
MW428.28 g/mol
LogP1.42
Rot. Bonds3

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

2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 120661279) has the molecular formula C15H21IN6O and a molecular weight of 428.28 g/mol. Its IUPAC name is 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID120661279
Molecular FormulaC15H21IN6O
Molecular Weight428.28 g/mol
Exact Mass428.08
IUPAC Name2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/Cc2nncn2-c2ccccc2)CCO1.I
InChIInChI=1S/C15H20N6O.HI/c1-12-10-20(7-8-22-12)15(16)17-9-14-19-18-11-21(14)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,16,17);1H
InChIKeyOJSYHMWKWNNPAO-UHFFFAOYSA-N
XLogP1.42
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 51.42
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'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 111066056
2-methyl-N'-[(2-methylpyrazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661263
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
2-methyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]morpholine-4-carboximidamide
CID 120661374
4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111066058
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120663185
N'-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-methylmorpholine-4-carboximidamide
CID 120662146
2-methyl-N'-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661129
2-methyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661143
2-methyl-N'-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661149
N'-[(3-bromothiophen-2-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120661477
N'-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-2-methylmorpholine-4-carboximidamide
CID 120662286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (CID 120661279) is 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is CC1CN(/C(N)=N/Cc2nncn2-c2ccccc2)CCO1.I.
What is the InChIKey of 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is OJSYHMWKWNNPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O.HI/c1-12-10-20(7-8-22-12)15(16)17-9-14-19-18-11-21(14)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,16,17);1H.
What are the key properties of 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 428.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120661279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).