2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole

C17H13ClN6O — CID 86711890

IUPAC2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C17H13ClN6O/c1-11-20-15(23-24(11)10-12-7-8-19-14(18)9-12)17-22-21-16(25-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyQUCNEJQOOTUADO-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.40
Rot. Bonds4

About 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole

2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 86711890) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID86711890
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C17H13ClN6O/c1-11-20-15(23-24(11)10-12-7-8-19-14(18)9-12)17-22-21-16(25-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyQUCNEJQOOTUADO-UHFFFAOYSA-N
XLogP3.40
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole (CID 86711890) is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole is Cc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1ccnc(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is QUCNEJQOOTUADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c1-11-20-15(23-24(11)10-12-7-8-19-14(18)9-12)17-22-21-16(25-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole?
2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 352.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 86711890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).