2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C17H22FN5O3S2 — CID 2479010

IUPAC2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O3S2/c1-2-22(13-7-8-28(25,26)11-13)16(24)10-27-17-21-20-15(23(17)19)9-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11,19H2,1H3/t13-/m1/s1
InChIKeyVWUKPTNTUFLFOF-CYBMUJFWSA-N
MW427.53 g/mol
LogP0.85
Rot. Bonds7

About 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 2479010) has the molecular formula C17H22FN5O3S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID2479010
Molecular FormulaC17H22FN5O3S2
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O3S2/c1-2-22(13-7-8-28(25,26)11-13)16(24)10-27-17-21-20-15(23(17)19)9-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11,19H2,1H3/t13-/m1/s1
InChIKeyVWUKPTNTUFLFOF-CYBMUJFWSA-N
XLogP0.85
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40783861
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40834097
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55426724
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 24978986
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 2479010) is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is VWUKPTNTUFLFOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22FN5O3S2/c1-2-22(13-7-8-28(25,26)11-13)16(24)10-27-17-21-20-15(23(17)19)9-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11,19H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 427.53 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 2479010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).