N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

C17H20FN5O3S — CID 2994176

IUPACN-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C17H20FN5O3S/c1-22-14(10-15(24)19-13-5-3-2-4-12(13)18)20-21-17(22)27-11-16(25)23-6-8-26-9-7-23/h2-5H,6-11H2,1H3,(H,19,24)
InChIKeyNYRFYCXJVLOOII-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.09
Rot. Bonds6

About N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 2994176) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID2994176
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC NameN-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C17H20FN5O3S/c1-22-14(10-15(24)19-13-5-3-2-4-12(13)18)20-21-17(22)27-11-16(25)23-6-8-26-9-7-23/h2-5H,6-11H2,1H3,(H,19,24)
InChIKeyNYRFYCXJVLOOII-UHFFFAOYSA-N
XLogP1.09
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2567887
N-(4-Isopropyl-phenyl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2972182
{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
[(2-{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetyl)-(4-fluoro-phenyl)-amino]-acetic acid ethyl ester
CID 3181189
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 647190
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 2994176) is N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is NYRFYCXJVLOOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-22-14(10-15(24)19-13-5-3-2-4-12(13)18)20-21-17(22)27-11-16(25)23-6-8-26-9-7-23/h2-5H,6-11H2,1H3,(H,19,24).
What are the key properties of N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 393.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 2994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).