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

C13H15BrN4O2S2 — CID 5074507

IUPACN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C
InChIInChI=1S/C13H15BrN4O2S2/c1-8(19)15-6-5-12-16-17-13(18(12)2)21-7-9(20)10-3-4-11(14)22-10/h3-4H,5-7H2,1-2H3,(H,15,19)
InChIKeyMSXYIAHWOFKECU-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.29
Rot. Bonds7

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

N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 5074507) has the molecular formula C13H15BrN4O2S2 and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID5074507
Molecular FormulaC13H15BrN4O2S2
Molecular Weight403.33 g/mol
Exact Mass401.98
IUPAC NameN-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C
InChIInChI=1S/C13H15BrN4O2S2/c1-8(19)15-6-5-12-16-17-13(18(12)2)21-7-9(20)10-3-4-11(14)22-10/h3-4H,5-7H2,1-2H3,(H,15,19)
InChIKeyMSXYIAHWOFKECU-UHFFFAOYSA-N
XLogP2.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.29
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-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 5074507) is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-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-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc(Br)s2)n1C.
What is the InChIKey of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is MSXYIAHWOFKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S2/c1-8(19)15-6-5-12-16-17-13(18(12)2)21-7-9(20)10-3-4-11(14)22-10/h3-4H,5-7H2,1-2H3,(H,15,19).
What are the key properties of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 403.33 g/mol, XLogP of 2.29, 7 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-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 5074507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).