1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C12H15IN4 — CID 104997588

IUPAC1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1ccccc1I
InChIInChI=1S/C12H15IN4/c1-14-11(7-12-15-8-16-17(12)2)9-5-3-4-6-10(9)13/h3-6,8,11,14H,7H2,1-2H3
InChIKeySONIKKUCVPZZQS-UHFFFAOYSA-N
MW342.18 g/mol
LogP1.92
Rot. Bonds4

About 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997588) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997588
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1ccccc1I
InChIInChI=1S/C12H15IN4/c1-14-11(7-12-15-8-16-17(12)2)9-5-3-4-6-10(9)13/h3-6,8,11,14H,7H2,1-2H3
InChIKeySONIKKUCVPZZQS-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-iodophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002993
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997495
1-(2,6-dimethyl-3-pyridinyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159439
1-(2,6-dimethylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114027109
N-methyl-1-(2-methylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159617
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997646
1-(2,6-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997696
N-ethyl-1-(2-iodophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999681
1-(4-tert-butylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997858
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114022140
1-(3-ethyl-6-methylpyridazin-4-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159579

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997588) is 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C)c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is SONIKKUCVPZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4/c1-14-11(7-12-15-8-16-17(12)2)9-5-3-4-6-10(9)13/h3-6,8,11,14H,7H2,1-2H3.
What are the key properties of 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 342.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).