2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H19BrN4O3S2 — CID 5022727

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN4O3S2/c1-2-21(13-7-8-26(23,24)10-13)14(22)9-25-16-18-15(19-20-16)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyXGLWEPGWSCXCPW-UHFFFAOYSA-N
MW459.39 g/mol
LogP2.36
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 5022727) has the molecular formula C16H19BrN4O3S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID5022727
Molecular FormulaC16H19BrN4O3S2
Molecular Weight459.39 g/mol
Exact Mass458.01
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN4O3S2/c1-2-21(13-7-8-26(23,24)10-13)14(22)9-25-16-18-15(19-20-16)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyXGLWEPGWSCXCPW-UHFFFAOYSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896655
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2421647
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557118
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2446424
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723392
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3498639
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43301728
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 5022727) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is XGLWEPGWSCXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S2/c1-2-21(13-7-8-26(23,24)10-13)14(22)9-25-16-18-15(19-20-16)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,18,19,20).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 459.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 5022727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).