N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide

C21H23FN4OS — CID 45179169

IUPACN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
SMILESCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C
InChIInChI=1S/C21H23FN4OS/c1-3-19(27)23-18(13-15-9-5-4-6-10-15)20-24-25-21(26(20)2)28-14-16-11-7-8-12-17(16)22/h4-12,18H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyABZVXOZALCHHJI-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.06
Rot. Bonds8

About N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide

N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide (PubChem CID 45179169) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide.

Molecular Properties

Compound NameN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
PubChem CID45179169
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC NameN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
SMILESCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C
InChIInChI=1S/C21H23FN4OS/c1-3-19(27)23-18(13-15-9-5-4-6-10-15)20-24-25-21(26(20)2)28-14-16-11-7-8-12-17(16)22/h4-12,18H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyABZVXOZALCHHJI-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide (CID 45179169) is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide.
What is the SMILES notation for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The canonical SMILES for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide is CCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C.
What is the InChIKey of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The InChIKey is ABZVXOZALCHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-3-19(27)23-18(13-15-9-5-4-6-10-15)20-24-25-21(26(20)2)28-14-16-11-7-8-12-17(16)22/h4-12,18H,3,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide has a molecular weight of 398.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide is sourced from PubChem (CID 45179169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).