2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C25H17ClFN3O2S2 — CID 2130725

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H17ClFN3O2S2/c1-32-18-12-10-17(11-13-18)30-24(23-22(26)19-4-2-3-5-21(19)34-23)28-29-25(30)33-14-20(31)15-6-8-16(27)9-7-15/h2-13H,14H2,1H3
InChIKeyLVHFVWLRMCAZIW-UHFFFAOYSA-N
MW510.02 g/mol
LogP6.93
Rot. Bonds7

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 2130725) has the molecular formula C25H17ClFN3O2S2 and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID2130725
Molecular FormulaC25H17ClFN3O2S2
Molecular Weight510.02 g/mol
Exact Mass509.04
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H17ClFN3O2S2/c1-32-18-12-10-17(11-13-18)30-24(23-22(26)19-4-2-3-5-21(19)34-23)28-29-25(30)33-14-20(31)15-6-8-16(27)9-7-15/h2-13H,14H2,1H3
InChIKeyLVHFVWLRMCAZIW-UHFFFAOYSA-N
XLogP6.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 16644025
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol
CID 16644023
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4750379
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134136410
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 10365085
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 2130725) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is LVHFVWLRMCAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O2S2/c1-32-18-12-10-17(11-13-18)30-24(23-22(26)19-4-2-3-5-21(19)34-23)28-29-25(30)33-14-20(31)15-6-8-16(27)9-7-15/h2-13H,14H2,1H3.
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 510.02 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 2130725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).