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

C21H20N6O2S — CID 1251079

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-18(20(29)27(26(14)2)16-11-7-4-8-12-16)22-17(28)13-30-21-23-19(24-25-21)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyICJPUSXDYWHLFH-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.00
Rot. Bonds6

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1251079) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1251079
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-18(20(29)27(26(14)2)16-11-7-4-8-12-16)22-17(28)13-30-21-23-19(24-25-21)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyICJPUSXDYWHLFH-UHFFFAOYSA-N
XLogP3.00
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1251079) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ICJPUSXDYWHLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-18(20(29)27(26(14)2)16-11-7-4-8-12-16)22-17(28)13-30-21-23-19(24-25-21)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,22,28)(H,23,24,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1251079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).