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

C17H20N6O2S — CID 16880226

IUPAC2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1nn(C)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1C
InChIInChI=1S/C17H20N6O2S/c1-11-6-5-7-12(8-11)18-14(24)10-26-17-20-19-15(23(17)3)13-9-22(2)21-16(13)25-4/h5-9H,10H2,1-4H3,(H,18,24)
InChIKeyKBKICUDSGWCSMW-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.26
Rot. Bonds6

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

2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 16880226) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID16880226
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1nn(C)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1C
InChIInChI=1S/C17H20N6O2S/c1-11-6-5-7-12(8-11)18-14(24)10-26-17-20-19-15(23(17)3)13-9-22(2)21-16(13)25-4/h5-9H,10H2,1-4H3,(H,18,24)
InChIKeyKBKICUDSGWCSMW-UHFFFAOYSA-N
XLogP2.26
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880316
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 137144547
N-tert-butyl-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880308
N-(2-methoxyethyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880309
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880508
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869690
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 16880226) is 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COc1nn(C)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1C.
What is the InChIKey of 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is KBKICUDSGWCSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-11-6-5-7-12(8-11)18-14(24)10-26-17-20-19-15(23(17)3)13-9-22(2)21-16(13)25-4/h5-9H,10H2,1-4H3,(H,18,24).
What are the key properties of 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 16880226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).