3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C21H19ClF3N5O — CID 58243568

IUPAC3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(C3=NCCN3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19ClF3N5O/c1-21(2,31-17-15(24)9-12(23)10-16(17)25)20-29-28-19(30(20)3)13-5-4-11(8-14(13)22)18-26-6-7-27-18/h4-5,8-10H,6-7H2,1-3H3,(H,26,27)
InChIKeyFNKZKXRMDYLXFS-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.22
Rot. Bonds5

About 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243568) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243568
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(C3=NCCN3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19ClF3N5O/c1-21(2,31-17-15(24)9-12(23)10-16(17)25)20-29-28-19(30(20)3)13-5-4-11(8-14(13)22)18-26-6-7-27-18/h4-5,8-10H,6-7H2,1-3H3,(H,26,27)
InChIKeyFNKZKXRMDYLXFS-UHFFFAOYSA-N
XLogP4.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243568) is 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccc(C3=NCCN3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is FNKZKXRMDYLXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-21(2,31-17-15(24)9-12(23)10-16(17)25)20-29-28-19(30(20)3)13-5-4-11(8-14(13)22)18-26-6-7-27-18/h4-5,8-10H,6-7H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 449.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).