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

C15H17BrN6OS2 — CID 19581281

IUPAC2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2cnn(C)c2)nnc1-c1cc(Br)cs1
InChIInChI=1S/C15H17BrN6OS2/c1-3-22-14(12-4-11(16)8-24-12)19-20-15(22)25-9-13(23)17-5-10-6-18-21(2)7-10/h4,6-8H,3,5,9H2,1-2H3,(H,17,23)
InChIKeyUDGOFCCBETWNFE-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.93
Rot. Bonds7

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

2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 19581281) has the molecular formula C15H17BrN6OS2 and a molecular weight of 441.38 g/mol. Its IUPAC name is 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID19581281
Molecular FormulaC15H17BrN6OS2
Molecular Weight441.38 g/mol
Exact Mass440.01
IUPAC Name2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2cnn(C)c2)nnc1-c1cc(Br)cs1
InChIInChI=1S/C15H17BrN6OS2/c1-3-22-14(12-4-11(16)8-24-12)19-20-15(22)25-9-13(23)17-5-10-6-18-21(2)7-10/h4,6-8H,3,5,9H2,1-2H3,(H,17,23)
InChIKeyUDGOFCCBETWNFE-UHFFFAOYSA-N
XLogP2.93
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 4502663
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500186
2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 5253520
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55688357
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4775683
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34422149
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618603
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 19581281) is 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CCn1c(SCC(=O)NCc2cnn(C)c2)nnc1-c1cc(Br)cs1.
What is the InChIKey of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is UDGOFCCBETWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6OS2/c1-3-22-14(12-4-11(16)8-24-12)19-20-15(22)25-9-13(23)17-5-10-6-18-21(2)7-10/h4,6-8H,3,5,9H2,1-2H3,(H,17,23).
What are the key properties of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 441.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19581281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).