5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

C19H10Cl2F3N5O — CID 89156178

IUPAC5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H10Cl2F3N5O/c20-13-4-11(5-14(21)6-13)18-16(19(22,23)24)17(28-30-18)10-1-2-15(12(3-10)7-25)29-9-26-8-27-29/h1-6,8-9,16,18H
InChIKeyNCLLCVZOKXLYTQ-UHFFFAOYSA-N
MW452.22 g/mol
LogP5.10
Rot. Bonds3

About 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 89156178) has the molecular formula C19H10Cl2F3N5O and a molecular weight of 452.22 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID89156178
Molecular FormulaC19H10Cl2F3N5O
Molecular Weight452.22 g/mol
Exact Mass451.02
IUPAC Name5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H10Cl2F3N5O/c20-13-4-11(5-14(21)6-13)18-16(19(22,23)24)17(28-30-18)10-1-2-15(12(3-10)7-25)29-9-26-8-27-29/h1-6,8-9,16,18H
InChIKeyNCLLCVZOKXLYTQ-UHFFFAOYSA-N
XLogP5.10
TPSA76.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.22
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (CID 89156178) is 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is NCLLCVZOKXLYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5O/c20-13-4-11(5-14(21)6-13)18-16(19(22,23)24)17(28-30-18)10-1-2-15(12(3-10)7-25)29-9-26-8-27-29/h1-6,8-9,16,18H.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 452.22 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 89156178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).