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

C17H23FN6O2S2 — CID 18292978

IUPAC2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)NCc2ccccc2F)n1N
InChIInChI=1S/C17H23FN6O2S2/c1-3-23(4-2)15(26)11-28-17-22-21-16(24(17)19)27-10-14(25)20-9-12-7-5-6-8-13(12)18/h5-8H,3-4,9-11,19H2,1-2H3,(H,20,25)
InChIKeyVDHSQYSJBWFBEQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.50
Rot. Bonds10

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

2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 18292978) has the molecular formula C17H23FN6O2S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID18292978
Molecular FormulaC17H23FN6O2S2
Molecular Weight426.54 g/mol
Exact Mass426.13
IUPAC Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)NCc2ccccc2F)n1N
InChIInChI=1S/C17H23FN6O2S2/c1-3-23(4-2)15(26)11-28-17-22-21-16(24(17)19)27-10-14(25)20-9-12-7-5-6-8-13(12)18/h5-8H,3-4,9-11,19H2,1-2H3,(H,20,25)
InChIKeyVDHSQYSJBWFBEQ-UHFFFAOYSA-N
XLogP1.50
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231138
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7880509
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357693
N-[(2-fluorophenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809861
N,N-diethyl-2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 43814509
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438
N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807267
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
N-[(2-fluorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804407

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide (CID 18292978) is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide is CCN(CC)C(=O)CSc1nnc(SCC(=O)NCc2ccccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is VDHSQYSJBWFBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O2S2/c1-3-23(4-2)15(26)11-28-17-22-21-16(24(17)19)27-10-14(25)20-9-12-7-5-6-8-13(12)18/h5-8H,3-4,9-11,19H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 18292978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).