3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole

C18H18FN3OS — CID 976915

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole
SMILESCC(C)Oc1ccccc1-c1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H18FN3OS/c1-12(2)23-16-6-4-3-5-15(16)17-20-18(22-21-17)24-11-13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,21,22)
InChIKeyCYLLEPLISCTYAR-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.69
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole (PubChem CID 976915) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole
PubChem CID976915
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole
SMILESCC(C)Oc1ccccc1-c1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H18FN3OS/c1-12(2)23-16-6-4-3-5-15(16)17-20-18(22-21-17)24-11-13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,21,22)
InChIKeyCYLLEPLISCTYAR-UHFFFAOYSA-N
XLogP4.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole (CID 976915) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole is CC(C)Oc1ccccc1-c1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole?
The InChIKey is CYLLEPLISCTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-12(2)23-16-6-4-3-5-15(16)17-20-18(22-21-17)24-11-13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole has a molecular weight of 343.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 976915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).