2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde

C24H25Cl2IN8O2 — CID 165041768

IUPAC2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
SMILESClc1ncccc1I.O=Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O.C7H9N3O.C5H3ClIN/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;11-5-7-4-10(9-8-7)3-6-1-2-6;6-5-4(7)2-1-3-8-5/h1-2,5,7-8,11,18H,3-4,6H2;4-6H,1-3H2;1-3H
InChIKeyOFYJQZKLFPUOEW-UHFFFAOYSA-N
MW655.33 g/mol
LogP4.66
Rot. Bonds7

About 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde

2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde (PubChem CID 165041768) has the molecular formula C24H25Cl2IN8O2 and a molecular weight of 655.33 g/mol. Its IUPAC name is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
PubChem CID165041768
Molecular FormulaC24H25Cl2IN8O2
Molecular Weight655.33 g/mol
Exact Mass654.05
IUPAC Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
SMILESClc1ncccc1I.O=Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O.C7H9N3O.C5H3ClIN/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;11-5-7-4-10(9-8-7)3-6-1-2-6;6-5-4(7)2-1-3-8-5/h1-2,5,7-8,11,18H,3-4,6H2;4-6H,1-3H2;1-3H
InChIKeyOFYJQZKLFPUOEW-UHFFFAOYSA-N
XLogP4.66
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
2-Chloro-3-[(1-ethyltriazol-4-yl)methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 165054512
Azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
CID 165061771
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590
2-Chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 165088170
2-Chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 165109278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The IUPAC name of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde (CID 165041768) is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde is Clc1ncccc1I.O=Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The InChIKey is OFYJQZKLFPUOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O.C7H9N3O.C5H3ClIN/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;11-5-7-4-10(9-8-7)3-6-1-2-6;6-5-4(7)2-1-3-8-5/h1-2,5,7-8,11,18H,3-4,6H2;4-6H,1-3H2;1-3H.
What are the key properties of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde has a molecular weight of 655.33 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 165041768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).