5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile

C12H7ClF3N3O2 — CID 19875222

IUPAC5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
SMILESCn1c(C#N)c(Cl)n(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H7ClF3N3O2/c1-18-9(6-17)10(13)19(11(18)20)7-2-4-8(5-3-7)21-12(14,15)16/h2-5H,1H3
InChIKeyVFZUUNSBIOYASH-UHFFFAOYSA-N
MW317.65 g/mol
LogP2.60
Rot. Bonds2

About 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile

5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile (PubChem CID 19875222) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
PubChem CID19875222
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC Name5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
SMILESCn1c(C#N)c(Cl)n(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H7ClF3N3O2/c1-18-9(6-17)10(13)19(11(18)20)7-2-4-8(5-3-7)21-12(14,15)16/h2-5H,1H3
InChIKeyVFZUUNSBIOYASH-UHFFFAOYSA-N
XLogP2.60
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile (CID 19875222) is 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile is Cn1c(C#N)c(Cl)n(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile?
The InChIKey is VFZUUNSBIOYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c1-18-9(6-17)10(13)19(11(18)20)7-2-4-8(5-3-7)21-12(14,15)16/h2-5H,1H3.
What are the key properties of 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile?
5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile has a molecular weight of 317.65 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile is sourced from PubChem (CID 19875222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).