2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C15H17FN4OS — CID 3215023

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C15H17FN4OS/c1-2-20-14(10-3-4-10)18-19-15(20)22-9-13(21)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,17,21)
InChIKeyJKEPWQMODGFGHK-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.05
Rot. Bonds6

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 3215023) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID3215023
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C15H17FN4OS/c1-2-20-14(10-3-4-10)18-19-15(20)22-9-13(21)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,17,21)
InChIKeyJKEPWQMODGFGHK-UHFFFAOYSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 855256
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-diethyl-phenyl)-acetamide
CID 855732
N-(3-Amino-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 859409
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2082573
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 3215023) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JKEPWQMODGFGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-2-20-14(10-3-4-10)18-19-15(20)22-9-13(21)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,17,21).
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 320.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3215023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).