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

C20H21FN4OS — CID 78764288

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H21FN4OS/c1-13(15-7-5-4-6-8-15)22-19(26)14(2)27-20-24-23-18(25(20)3)16-9-11-17(21)12-10-16/h4-14H,1-3H3,(H,22,26)
InChIKeyMPAYZROVGQZMQX-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.98
Rot. Bonds6

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

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 78764288) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID78764288
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H21FN4OS/c1-13(15-7-5-4-6-8-15)22-19(26)14(2)27-20-24-23-18(25(20)3)16-9-11-17(21)12-10-16/h4-14H,1-3H3,(H,22,26)
InChIKeyMPAYZROVGQZMQX-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815480
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7690519
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897361
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 78655237
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675607
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (CID 78764288) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is MPAYZROVGQZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-13(15-7-5-4-6-8-15)22-19(26)14(2)27-20-24-23-18(25(20)3)16-9-11-17(21)12-10-16/h4-14H,1-3H3,(H,22,26).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 78764288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).