N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H28N6O2S2 — CID 21014007

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccccc2)cc1
InChIInChI=1S/C29H28N6O2S2/c1-20-14-16-24(17-15-20)38-18-25-31-32-29(34(25)22-10-6-4-7-11-22)39-19-26(36)30-27-21(2)33(3)35(28(27)37)23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3,(H,30,36)
InChIKeyRVHAGMIFXMLEAY-UHFFFAOYSA-N
MW556.72 g/mol
LogP5.40
Rot. Bonds9

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21014007) has the molecular formula C29H28N6O2S2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21014007
Molecular FormulaC29H28N6O2S2
Molecular Weight556.72 g/mol
Exact Mass556.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccccc2)cc1
InChIInChI=1S/C29H28N6O2S2/c1-20-14-16-24(17-15-20)38-18-25-31-32-29(34(25)22-10-6-4-7-11-22)39-19-26(36)30-27-21(2)33(3)35(28(27)37)23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3,(H,30,36)
InChIKeyRVHAGMIFXMLEAY-UHFFFAOYSA-N
XLogP5.40
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 21013906
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 21013911
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062
N-(2,5-dichlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013903
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-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
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-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729856

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21014007) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-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-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccccc2)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RVHAGMIFXMLEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S2/c1-20-14-16-24(17-15-20)38-18-25-31-32-29(34(25)22-10-6-4-7-11-22)39-19-26(36)30-27-21(2)33(3)35(28(27)37)23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3,(H,30,36).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 556.72 g/mol, XLogP of 5.40, 9 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-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21014007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).