1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

C15H20IN5 — CID 102799263

IUPAC1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(-c3ccc(I)cc3)n2)CC1
InChIInChI=1S/C15H20IN5/c1-10(17)11-6-8-21(9-7-11)15-18-14(19-20-15)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9,17H2,1H3,(H,18,19,20)
InChIKeyAKWVVYDTRKUQLR-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.64
Rot. Bonds3

About 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (PubChem CID 102799263) has the molecular formula C15H20IN5 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
PubChem CID102799263
Molecular FormulaC15H20IN5
Molecular Weight397.26 g/mol
Exact Mass397.08
IUPAC Name1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(-c3ccc(I)cc3)n2)CC1
InChIInChI=1S/C15H20IN5/c1-10(17)11-6-8-21(9-7-11)15-18-14(19-20-15)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9,17H2,1H3,(H,18,19,20)
InChIKeyAKWVVYDTRKUQLR-UHFFFAOYSA-N
XLogP2.64
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(1-aminoethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 102799233
1-[1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799118
1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 103400511
1-[1-[5-(4-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799213
1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799146
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
1-[1-[5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799212
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799158
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[1-[5-(oxan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799155
4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol
CID 136904589
5-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
CID 136758281

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (CID 102799263) is 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is CC(N)C1CCN(c2n[nH]c(-c3ccc(I)cc3)n2)CC1.
What is the InChIKey of 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The InChIKey is AKWVVYDTRKUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN5/c1-10(17)11-6-8-21(9-7-11)15-18-14(19-20-15)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine has a molecular weight of 397.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 102799263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).