N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide

C15H19BrN4O2S2 — CID 3515256

IUPACN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H19BrN4O2S2/c1-3-20-14(5-4-8-17-10(2)21)18-19-15(20)23-9-11(22)12-6-7-13(16)24-12/h6-7H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyFOZQLFUWYSOSGS-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.17
Rot. Bonds9

About N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3515256) has the molecular formula C15H19BrN4O2S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID3515256
Molecular FormulaC15H19BrN4O2S2
Molecular Weight431.38 g/mol
Exact Mass430.01
IUPAC NameN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H19BrN4O2S2/c1-3-20-14(5-4-8-17-10(2)21)18-19-15(20)23-9-11(22)12-6-7-13(16)24-12/h6-7H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyFOZQLFUWYSOSGS-UHFFFAOYSA-N
XLogP3.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 3515256) is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide is CCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1.
What is the InChIKey of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is FOZQLFUWYSOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S2/c1-3-20-14(5-4-8-17-10(2)21)18-19-15(20)23-9-11(22)12-6-7-13(16)24-12/h6-7H,3-5,8-9H2,1-2H3,(H,17,21).
What are the key properties of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 431.38 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).