2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C23H25FN4O3S2 — CID 41117875

IUPAC2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25FN4O3S2/c1-2-27(20-12-13-33(30,31)16-20)21(29)15-32-23-26-25-22(18-8-10-19(24)11-9-18)28(23)14-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/t20-/m0/s1
InChIKeyYJVZRKIZIPZISC-FQEVSTJZSA-N
MW488.61 g/mol
LogP3.26
Rot. Bonds8

About 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 41117875) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID41117875
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25FN4O3S2/c1-2-27(20-12-13-33(30,31)16-20)21(29)15-32-23-26-25-22(18-8-10-19(24)11-9-18)28(23)14-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/t20-/m0/s1
InChIKeyYJVZRKIZIPZISC-FQEVSTJZSA-N
XLogP3.26
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112785520
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3877999
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-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 24978986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 41117875) is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is YJVZRKIZIPZISC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-2-27(20-12-13-33(30,31)16-20)21(29)15-32-23-26-25-22(18-8-10-19(24)11-9-18)28(23)14-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/t20-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 488.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 41117875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).