2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

C23H14ClN7O2 — CID 57378973

IUPAC2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C#Cc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C23H14ClN7O2/c1-32-21-14-16(10-13-26-21)23-30-28-20(33-23)7-6-19-27-29-22(15-8-11-25-12-9-15)31(19)18-5-3-2-4-17(18)24/h2-5,8-14H,1H3
InChIKeyRAKJGQIMLRTUCQ-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 57378973) has the molecular formula C23H14ClN7O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
PubChem CID57378973
Molecular FormulaC23H14ClN7O2
Molecular Weight455.87 g/mol
Exact Mass455.09
IUPAC Name2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C#Cc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C23H14ClN7O2/c1-32-21-14-16(10-13-26-21)23-30-28-20(33-23)7-6-19-27-29-22(15-8-11-25-12-9-15)31(19)18-5-3-2-4-17(18)24/h2-5,8-14H,1H3
InChIKeyRAKJGQIMLRTUCQ-UHFFFAOYSA-N
XLogP3.84
TPSA104.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 57378973) is 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(C#Cc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)ccn1.
What is the InChIKey of 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is RAKJGQIMLRTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN7O2/c1-32-21-14-16(10-13-26-21)23-30-28-20(33-23)7-6-19-27-29-22(15-8-11-25-12-9-15)31(19)18-5-3-2-4-17(18)24/h2-5,8-14H,1H3.
What are the key properties of 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 455.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 57378973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).