3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

C20H16ClF2N5OS — CID 24562153

IUPAC3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C20H16ClF2N5OS/c21-15-8-4-5-9-16(15)29-12-17-25-26-20(28(17)14-6-2-1-3-7-14)30-13-18-24-10-11-27(18)19(22)23/h1-11,19H,12-13H2
InChIKeyVYHVUZLKNVCXRC-UHFFFAOYSA-N
MW447.90 g/mol
LogP5.38
Rot. Bonds8

About 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 24562153) has the molecular formula C20H16ClF2N5OS and a molecular weight of 447.90 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID24562153
Molecular FormulaC20H16ClF2N5OS
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C20H16ClF2N5OS/c21-15-8-4-5-9-16(15)29-12-17-25-26-20(28(17)14-6-2-1-3-7-14)30-13-18-24-10-11-27(18)19(22)23/h1-11,19H,12-13H2
InChIKeyVYHVUZLKNVCXRC-UHFFFAOYSA-N
XLogP5.38
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16589267
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
CID 24561994
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41169915
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 44727094
8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
CID 2142943
2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 114320362
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24562206

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 24562153) is 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is FC(F)n1ccnc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is VYHVUZLKNVCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5OS/c21-15-8-4-5-9-16(15)29-12-17-25-26-20(28(17)14-6-2-1-3-7-14)30-13-18-24-10-11-27(18)19(22)23/h1-11,19H,12-13H2.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 447.90 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 24562153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).