3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole

C22H21F2N5O2S — CID 24562143

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C22H21F2N5O2S/c1-3-31-17-9-7-16(8-10-17)29-20(15-5-4-6-18(13-15)30-2)26-27-22(29)32-14-19-25-11-12-28(19)21(23)24/h4-13,21H,3,14H2,1-2H3
InChIKeyPZWDAINYUBEYPF-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.23
Rot. Bonds9

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole (PubChem CID 24562143) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
PubChem CID24562143
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C22H21F2N5O2S/c1-3-31-17-9-7-16(8-10-17)29-20(15-5-4-6-18(13-15)30-2)26-27-22(29)32-14-19-25-11-12-28(19)21(23)24/h4-13,21H,3,14H2,1-2H3
InChIKeyPZWDAINYUBEYPF-UHFFFAOYSA-N
XLogP5.23
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7571326
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782834
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112782837
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 7207705
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2046039
N-[2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16570298
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42972879
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole (CID 24562143) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole is CCOc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The InChIKey is PZWDAINYUBEYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c1-3-31-17-9-7-16(8-10-17)29-20(15-5-4-6-18(13-15)30-2)26-27-22(29)32-14-19-25-11-12-28(19)21(23)24/h4-13,21H,3,14H2,1-2H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole has a molecular weight of 457.51 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 24562143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).