2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

C27H21ClF3N7O5S — CID 76530334

IUPAC2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(C)=C(OCC(F)(F)F)c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C27H21ClF3N7O5S/c1-15(25-36-37-26(43-25)16-10-11-32-21(12-16)41-2)22(42-14-27(29,30)31)24-35-34-23(38(24)20-7-5-4-6-18(20)28)19-9-8-17(13-33-19)44(3,39)40/h4-13H,14H2,1-3H3
InChIKeyJSWPENDLFODUEZ-UHFFFAOYSA-N
MW648.02 g/mol
LogP5.31
Rot. Bonds9

About 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 76530334) has the molecular formula C27H21ClF3N7O5S and a molecular weight of 648.02 g/mol. Its IUPAC name is 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
PubChem CID76530334
Molecular FormulaC27H21ClF3N7O5S
Molecular Weight648.02 g/mol
Exact Mass647.10
IUPAC Name2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(C)=C(OCC(F)(F)F)c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C27H21ClF3N7O5S/c1-15(25-36-37-26(43-25)16-10-11-32-21(12-16)41-2)22(42-14-27(29,30)31)24-35-34-23(38(24)20-7-5-4-6-18(20)28)19-9-8-17(13-33-19)44(3,39)40/h4-13H,14H2,1-3H3
InChIKeyJSWPENDLFODUEZ-UHFFFAOYSA-N
XLogP5.31
TPSA148.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.02
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-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-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 76530334) is 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(C(C)=C(OCC(F)(F)F)c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1.
What is the InChIKey of 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is JSWPENDLFODUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O5S/c1-15(25-36-37-26(43-25)16-10-11-32-21(12-16)41-2)22(42-14-27(29,30)31)24-35-34-23(38(24)20-7-5-4-6-18(20)28)19-9-8-17(13-33-19)44(3,39)40/h4-13H,14H2,1-3H3.
What are the key properties of 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 648.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)prop-1-en-2-yl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 76530334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).