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

C18H24FN5O2S — CID 8838483

IUPAC2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C18H24FN5O2S/c1-3-24-17(23-7-9-26-10-8-23)20-21-18(24)27-13-16(25)22(2)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyBZRQDRRHGKZXHK-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.02
Rot. Bonds7

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

2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8838483) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8838483
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C18H24FN5O2S/c1-3-24-17(23-7-9-26-10-8-23)20-21-18(24)27-13-16(25)22(2)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyBZRQDRRHGKZXHK-UHFFFAOYSA-N
XLogP2.02
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176
4-{[(5-benzyl-4-propyl-4H-1,2,4-triazol-3-yl)thio]acetyl}morpholine
CID 1315922
2-[[5-Benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3149068
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 653264
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2125048
2-[[5-Benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3149071
2-(5-Benzyl-4-butyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 3181027
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 650578
4-({[5-(2-phenylethyl)-4-propyl-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1021608
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791341
4-methyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl2-(4-morpholinyl)-2-oxoethylsulfide
CID 838604
2-[[5-(2-Fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2700786

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 8838483) is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1.
What is the InChIKey of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is BZRQDRRHGKZXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2S/c1-3-24-17(23-7-9-26-10-8-23)20-21-18(24)27-13-16(25)22(2)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 393.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8838483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).