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

C14H12FN3OS2 — CID 4781104

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1F
InChIInChI=1S/C14H12FN3OS2/c1-19-11-5-4-9(7-10(11)15)8-21-14-16-13(17-18-14)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyMBMIXVVMRKDXRV-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.97
Rot. Bonds5

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

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 4781104) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID4781104
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1F
InChIInChI=1S/C14H12FN3OS2/c1-19-11-5-4-9(7-10(11)15)8-21-14-16-13(17-18-14)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyMBMIXVVMRKDXRV-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 4781104) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is COc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is MBMIXVVMRKDXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c1-19-11-5-4-9(7-10(11)15)8-21-14-16-13(17-18-14)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17,18).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 321.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 4781104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).