3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

C20H15BrFN3OS2 — CID 2407083

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(SCc2ccc(Br)cc2F)nnc1-c1cccs1
InChIInChI=1S/C20H15BrFN3OS2/c1-26-17-6-3-2-5-16(17)25-19(18-7-4-10-27-18)23-24-20(25)28-12-13-8-9-14(21)11-15(13)22/h2-11H,12H2,1H3
InChIKeyRZJSSOCNHRSGCJ-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.20
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2407083) has the molecular formula C20H15BrFN3OS2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2407083
Molecular FormulaC20H15BrFN3OS2
Molecular Weight476.40 g/mol
Exact Mass474.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(SCc2ccc(Br)cc2F)nnc1-c1cccs1
InChIInChI=1S/C20H15BrFN3OS2/c1-26-17-6-3-2-5-16(17)25-19(18-7-4-10-27-18)23-24-20(25)28-12-13-8-9-14(21)11-15(13)22/h2-11H,12H2,1H3
InChIKeyRZJSSOCNHRSGCJ-UHFFFAOYSA-N
XLogP6.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666015
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (CID 2407083) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is COc1ccccc1-n1c(SCc2ccc(Br)cc2F)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is RZJSSOCNHRSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3OS2/c1-26-17-6-3-2-5-16(17)25-19(18-7-4-10-27-18)23-24-20(25)28-12-13-8-9-14(21)11-15(13)22/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 476.40 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).