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

C14H17BrN4O2S2 — CID 4104145

IUPACN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C
InChIInChI=1S/C14H17BrN4O2S2/c1-9(20)16-7-3-4-13-17-18-14(19(13)2)22-8-10(21)11-5-6-12(15)23-11/h5-6H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyUIKLHCDGNODKLP-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.68
Rot. Bonds8

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

N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4104145) has the molecular formula C14H17BrN4O2S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID4104145
Molecular FormulaC14H17BrN4O2S2
Molecular Weight417.35 g/mol
Exact Mass416.00
IUPAC NameN-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C
InChIInChI=1S/C14H17BrN4O2S2/c1-9(20)16-7-3-4-13-17-18-14(19(13)2)22-8-10(21)11-5-6-12(15)23-11/h5-6H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyUIKLHCDGNODKLP-UHFFFAOYSA-N
XLogP2.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.68
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-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4104145) is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-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-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C.
What is the InChIKey of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is UIKLHCDGNODKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S2/c1-9(20)16-7-3-4-13-17-18-14(19(13)2)22-8-10(21)11-5-6-12(15)23-11/h5-6H,3-4,7-8H2,1-2H3,(H,16,20).
What are the key properties of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 417.35 g/mol, XLogP of 2.68, 8 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-methyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4104145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).