5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole

C32H26F3N9O4 — CID 158115641

IUPAC5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole
SMILESCOc1cc(C)cc(-c2ncn(/C=C\c3cnc(C#N)o3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3cnc(C(F)(F)F)o3)n2)c1
InChIInChI=1S/C16H13F3N4O2.C16H13N5O2/c1-10-5-11(7-13(6-10)24-2)14-21-9-23(22-14)4-3-12-8-20-15(25-12)16(17,18)19;1-11-5-12(7-14(6-11)22-2)16-19-10-21(20-16)4-3-13-9-18-15(8-17)23-13/h3-9H,1-2H3;3-7,9-10H,1-2H3/b2*4-3-
InChIKeyFQYVWEPEAUSVFF-CHNJZELVSA-N
MW657.61 g/mol
LogP6.65
Rot. Bonds8

About 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole

5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole (PubChem CID 158115641) has the molecular formula C32H26F3N9O4 and a molecular weight of 657.61 g/mol. Its IUPAC name is 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole
PubChem CID158115641
Molecular FormulaC32H26F3N9O4
Molecular Weight657.61 g/mol
Exact Mass657.21
IUPAC Name5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole
SMILESCOc1cc(C)cc(-c2ncn(/C=C\c3cnc(C#N)o3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3cnc(C(F)(F)F)o3)n2)c1
InChIInChI=1S/C16H13F3N4O2.C16H13N5O2/c1-10-5-11(7-13(6-10)24-2)14-21-9-23(22-14)4-3-12-8-20-15(25-12)16(17,18)19;1-11-5-12(7-14(6-11)22-2)16-19-10-21(20-16)4-3-13-9-18-15(8-17)23-13/h3-9H,1-2H3;3-7,9-10H,1-2H3/b2*4-3-
InChIKeyFQYVWEPEAUSVFF-CHNJZELVSA-N
XLogP6.65
TPSA155.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole (CID 158115641) is 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole is COc1cc(C)cc(-c2ncn(/C=C\c3cnc(C#N)o3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3cnc(C(F)(F)F)o3)n2)c1.
What is the InChIKey of 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole?
The InChIKey is FQYVWEPEAUSVFF-CHNJZELVSA-N. The full InChI is InChI=1S/C16H13F3N4O2.C16H13N5O2/c1-10-5-11(7-13(6-10)24-2)14-21-9-23(22-14)4-3-12-8-20-15(25-12)16(17,18)19;1-11-5-12(7-14(6-11)22-2)16-19-10-21(20-16)4-3-13-9-18-15(8-17)23-13/h3-9H,1-2H3;3-7,9-10H,1-2H3/b2*4-3-.
What are the key properties of 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole?
5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole has a molecular weight of 657.61 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole-2-carbonitrile;5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 158115641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).