methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate

C12H13IN4O2 — CID 166327687

IUPACmethyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C)c1CNc1cccc(I)c1
InChIInChI=1S/C12H13IN4O2/c1-17-10(11(15-16-17)12(18)19-2)7-14-9-5-3-4-8(13)6-9/h3-6,14H,7H2,1-2H3
InChIKeyFQMNRYUAZYAZFF-UHFFFAOYSA-N
MW372.17 g/mol
LogP1.82
Rot. Bonds4

About methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate

methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate (PubChem CID 166327687) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate
PubChem CID166327687
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Namemethyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C)c1CNc1cccc(I)c1
InChIInChI=1S/C12H13IN4O2/c1-17-10(11(15-16-17)12(18)19-2)7-14-9-5-3-4-8(13)6-9/h3-6,14H,7H2,1-2H3
InChIKeyFQMNRYUAZYAZFF-UHFFFAOYSA-N
XLogP1.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
CID 43524797
methyl 2-(3-iodoanilino)acetate
CID 19829858
methyl 5-[(3-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222423
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
CID 104643876
4-[(3-iodoanilino)methyl]-3-methylbenzamide
CID 114479793
methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate
CID 154759211
3-iodo-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43773324
N-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-iodoaniline
CID 43773323
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate?
The IUPAC name of methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate (CID 166327687) is methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate is COC(=O)c1nnn(C)c1CNc1cccc(I)c1.
What is the InChIKey of methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate?
The InChIKey is FQMNRYUAZYAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c1-17-10(11(15-16-17)12(18)19-2)7-14-9-5-3-4-8(13)6-9/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate?
methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate has a molecular weight of 372.17 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate is sourced from PubChem (CID 166327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).