4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C18H18FN3OS — CID 71521030

IUPAC4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C18H18FN3OS/c1-13(2)24-18-21-20-17(12-23-14-8-4-3-5-9-14)22(18)16-11-7-6-10-15(16)19/h3-11,13H,12H2,1-2H3
InChIKeyZPNKECJPZPKTTB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.49
Rot. Bonds6

About 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521030) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521030
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C18H18FN3OS/c1-13(2)24-18-21-20-17(12-23-14-8-4-3-5-9-14)22(18)16-11-7-6-10-15(16)19/h3-11,13H,12H2,1-2H3
InChIKeyZPNKECJPZPKTTB-UHFFFAOYSA-N
XLogP4.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521030) is 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COc2ccccc2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is ZPNKECJPZPKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-13(2)24-18-21-20-17(12-23-14-8-4-3-5-9-14)22(18)16-11-7-6-10-15(16)19/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 343.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).