N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C17H16BrN5O2S2 — CID 24559295

IUPACN-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nnc1-c1cccs1
InChIInChI=1S/C17H16BrN5O2S2/c1-23-16(13-7-4-8-26-13)21-22-17(23)27-10-15(25)19-9-14(24)20-12-6-3-2-5-11(12)18/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyKUAKLDPIVAKMDP-UHFFFAOYSA-N
MW466.39 g/mol
LogP3.15
Rot. Bonds7

About N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 24559295) has the molecular formula C17H16BrN5O2S2 and a molecular weight of 466.39 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID24559295
Molecular FormulaC17H16BrN5O2S2
Molecular Weight466.39 g/mol
Exact Mass464.99
IUPAC NameN-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nnc1-c1cccs1
InChIInChI=1S/C17H16BrN5O2S2/c1-23-16(13-7-4-8-26-13)21-22-17(23)27-10-15(25)19-9-14(24)20-12-6-3-2-5-11(12)18/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyKUAKLDPIVAKMDP-UHFFFAOYSA-N
XLogP3.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(2-bromophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163903
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 24579555
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 27940963
N-(furan-2-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860469
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
N-[3-(N-methylanilino)propyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34273704
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 24559295) is N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is Cn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nnc1-c1cccs1.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is KUAKLDPIVAKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S2/c1-23-16(13-7-4-8-26-13)21-22-17(23)27-10-15(25)19-9-14(24)20-12-6-3-2-5-11(12)18/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24).
What are the key properties of N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 466.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 24559295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).