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

C20H20N6OS2 — CID 2816032

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H20N6OS2/c1-3-25-19(16-10-7-11-28-16)22-23-20(25)29-13-18(27)21-17-12-14(2)24-26(17)15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,21,27)
InChIKeyDUFUESCOISVYTL-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.25
Rot. Bonds7

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 2816032) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
PubChem CID2816032
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H20N6OS2/c1-3-25-19(16-10-7-11-28-16)22-23-20(25)29-13-18(27)21-17-12-14(2)24-26(17)15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,21,27)
InChIKeyDUFUESCOISVYTL-UHFFFAOYSA-N
XLogP4.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(thien-2-ylmethyl)acetamide
CID 3237996
2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816029
N-[(3R)-1-[2,6-dimethyl-3-(2-thienyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217169
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
N-1,3-benzothiazol-2-yl-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233856
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 2373971
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2816031
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2999904
N-(4,5-Dimethyl-thiazol-2-yl)-2-(4-ethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3181378
2-((4-(4-fluorophenyl)-5-((1-methyl-1H-pyrrol-2-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-methylthiazol-2-yl)acetamide
CID 5308162
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 644525

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 2816032) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The InChIKey is DUFUESCOISVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-3-25-19(16-10-7-11-28-16)22-23-20(25)29-13-18(27)21-17-12-14(2)24-26(17)15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,21,27).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 424.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 2816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).