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

C14H17BrN4O2S2 — CID 4674454

IUPACN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCCn1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H17BrN4O2S2/c1-3-19-13(6-7-16-9(2)20)17-18-14(19)22-8-10(21)11-4-5-12(15)23-11/h4-5H,3,6-8H2,1-2H3,(H,16,20)
InChIKeyJHMQSNYDKWVZFM-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.78
Rot. Bonds8

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

N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4674454) has the molecular formula C14H17BrN4O2S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID4674454
Molecular FormulaC14H17BrN4O2S2
Molecular Weight417.35 g/mol
Exact Mass416.00
IUPAC NameN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCCn1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H17BrN4O2S2/c1-3-19-13(6-7-16-9(2)20)17-18-14(19)22-8-10(21)11-4-5-12(15)23-11/h4-5H,3,6-8H2,1-2H3,(H,16,20)
InChIKeyJHMQSNYDKWVZFM-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4674454) is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide is CCn1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(Br)s1.
What is the InChIKey of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is JHMQSNYDKWVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S2/c1-3-19-13(6-7-16-9(2)20)17-18-14(19)22-8-10(21)11-4-5-12(15)23-11/h4-5H,3,6-8H2,1-2H3,(H,16,20).
What are the key properties of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 417.35 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).