N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20N6O3S — CID 11729560

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3ccco3)n2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N6O3S/c1-13-17(19(28)26(25(13)3)14-8-5-4-6-9-14)21-16(27)12-30-20-23-22-18(24(20)2)15-10-7-11-29-15/h4-11H,12H2,1-3H3,(H,21,27)
InChIKeyXKGBRXXHLOOLQJ-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.60
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 11729560) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID11729560
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3ccco3)n2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N6O3S/c1-13-17(19(28)26(25(13)3)14-8-5-4-6-9-14)21-16(27)12-30-20-23-22-18(24(20)2)15-10-7-11-29-15/h4-11H,12H2,1-3H3,(H,21,27)
InChIKeyXKGBRXXHLOOLQJ-UHFFFAOYSA-N
XLogP2.60
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19726752
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268891
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729856
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11038402
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 4848089
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34236833
2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19727095
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 16513874
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3326731
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 11729560) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XKGBRXXHLOOLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-13-17(19(28)26(25(13)3)14-8-5-4-6-9-14)21-16(27)12-30-20-23-22-18(24(20)2)15-10-7-11-29-15/h4-11H,12H2,1-3H3,(H,21,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 11729560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).