3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole

C21H21ClFN3O2S — CID 42976818

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCCOc3cccc(Cl)c3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21ClFN3O2S/c22-16-3-1-4-18(13-16)28-11-12-29-21-25-24-20(15-6-8-17(23)9-7-15)26(21)14-19-5-2-10-27-19/h1,3-4,6-9,13,19H,2,5,10-12,14H2
InChIKeyDTZVDGGNCOKPIK-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.09
Rot. Bonds8

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 42976818) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID42976818
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCCOc3cccc(Cl)c3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21ClFN3O2S/c22-16-3-1-4-18(13-16)28-11-12-29-21-25-24-20(15-6-8-17(23)9-7-15)26(21)14-19-5-2-10-27-19/h1,3-4,6-9,13,19H,2,5,10-12,14H2
InChIKeyDTZVDGGNCOKPIK-UHFFFAOYSA-N
XLogP5.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134018224
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2576926
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 42976818) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole is Fc1ccc(-c2nnc(SCCOc3cccc(Cl)c3)n2CC2CCCO2)cc1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is DTZVDGGNCOKPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/c22-16-3-1-4-18(13-16)28-11-12-29-21-25-24-20(15-6-8-17(23)9-7-15)26(21)14-19-5-2-10-27-19/h1,3-4,6-9,13,19H,2,5,10-12,14H2.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 433.94 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 42976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).