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

C13H17IN4 — CID 80681094

IUPAC1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NCCc1ncn(C)n1)c1ccc(I)cc1
InChIInChI=1S/C13H17IN4/c1-10(11-3-5-12(14)6-4-11)15-8-7-13-16-9-18(2)17-13/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyBDVXWQGVVVVIBC-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.31
Rot. Bonds5

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

1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 80681094) has the molecular formula C13H17IN4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID80681094
Molecular FormulaC13H17IN4
Molecular Weight356.21 g/mol
Exact Mass356.05
IUPAC Name1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NCCc1ncn(C)n1)c1ccc(I)cc1
InChIInChI=1S/C13H17IN4/c1-10(11-3-5-12(14)6-4-11)15-8-7-13-16-9-18(2)17-13/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyBDVXWQGVVVVIBC-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.31
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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 80685309
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 80681632
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682809
1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 80681237
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
CID 115880292
1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681764
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 80680678
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 103907028
3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
CID 107715270
1-(2-methoxy-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681238

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 80681094) is 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is CC(NCCc1ncn(C)n1)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is BDVXWQGVVVVIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4/c1-10(11-3-5-12(14)6-4-11)15-8-7-13-16-9-18(2)17-13/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 356.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 80681094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).