5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C18H20IN5O — CID 133337359

IUPAC5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCC(Oc3ccccc3I)CC2)n2ncnc2n1
InChIInChI=1S/C18H20IN5O/c1-2-13-11-17(24-18(22-13)20-12-21-24)23-9-7-14(8-10-23)25-16-6-4-3-5-15(16)19/h3-6,11-12,14H,2,7-10H2,1H3
InChIKeyZSMZCCFRBVHXET-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.34
Rot. Bonds4

About 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133337359) has the molecular formula C18H20IN5O and a molecular weight of 449.30 g/mol. Its IUPAC name is 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133337359
Molecular FormulaC18H20IN5O
Molecular Weight449.30 g/mol
Exact Mass449.07
IUPAC Name5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCC(Oc3ccccc3I)CC2)n2ncnc2n1
InChIInChI=1S/C18H20IN5O/c1-2-13-11-17(24-18(22-13)20-12-21-24)23-9-7-14(8-10-23)25-16-6-4-3-5-15(16)19/h3-6,11-12,14H,2,7-10H2,1H3
InChIKeyZSMZCCFRBVHXET-UHFFFAOYSA-N
XLogP3.34
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-7-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133422121
ethyl 1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylate
CID 46094525
5-ethyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50820542
5-ethyl-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094621
5-(methoxymethyl)-7-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 126874378
4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
CID 133337360
5-[4-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]pyridin-2-amine
CID 133304100
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46096770
[(2S)-1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 95296940
7-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133316057
5-methyl-7-(4-pyrazolo[1,5-a]pyrimidin-5-yloxypiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163354956
4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 133337356

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133337359) is 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1cc(N2CCC(Oc3ccccc3I)CC2)n2ncnc2n1.
What is the InChIKey of 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZSMZCCFRBVHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN5O/c1-2-13-11-17(24-18(22-13)20-12-21-24)23-9-7-14(8-10-23)25-16-6-4-3-5-15(16)19/h3-6,11-12,14H,2,7-10H2,1H3.
What are the key properties of 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 449.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-[4-(2-iodophenoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).