1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one

C21H22ClN5O3 — CID 165065556

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cncc1C1COC1
InChIInChI=1S/C21H22ClN5O3/c1-13(29-2)20-15(9-23-10-18(20)16-11-30-12-16)7-17(28)5-14-6-19(22)21(24-8-14)27-25-3-4-26-27/h3-4,6,8-10,13,16H,5,7,11-12H2,1-2H3
InChIKeyOOVLMGAQSSCHCI-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.89
Rot. Bonds8

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one (PubChem CID 165065556) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one
PubChem CID165065556
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cncc1C1COC1
InChIInChI=1S/C21H22ClN5O3/c1-13(29-2)20-15(9-23-10-18(20)16-11-30-12-16)7-17(28)5-14-6-19(22)21(24-8-14)27-25-3-4-26-27/h3-4,6,8-10,13,16H,5,7,11-12H2,1-2H3
InChIKeyOOVLMGAQSSCHCI-UHFFFAOYSA-N
XLogP2.89
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one (CID 165065556) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one is COC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cncc1C1COC1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one?
The InChIKey is OOVLMGAQSSCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-13(29-2)20-15(9-23-10-18(20)16-11-30-12-16)7-17(28)5-14-6-19(22)21(24-8-14)27-25-3-4-26-27/h3-4,6,8-10,13,16H,5,7,11-12H2,1-2H3.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one has a molecular weight of 427.89 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 165065556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).