N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C29H25N7OS — CID 146430218

IUPACN-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H25N7OS/c1-17-13-19(3)22(14-18(17)2)24-15-25(36(35-24)20-9-5-4-6-10-20)31-26(37)16-38-29-32-28-27(33-34-29)21-11-7-8-12-23(21)30-28/h4-15H,16H2,1-3H3,(H,31,37)(H,30,32,34)
InChIKeyNOTFJSIATRPNAH-UHFFFAOYSA-N
MW519.63 g/mol
LogP6.01
Rot. Bonds6

About N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 146430218) has the molecular formula C29H25N7OS and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID146430218
Molecular FormulaC29H25N7OS
Molecular Weight519.63 g/mol
Exact Mass519.18
IUPAC NameN-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H25N7OS/c1-17-13-19(3)22(14-18(17)2)24-15-25(36(35-24)20-9-5-4-6-10-20)31-26(37)16-38-29-32-28-27(33-34-29)21-11-7-8-12-23(21)30-28/h4-15H,16H2,1-3H3,(H,31,37)(H,30,32,34)
InChIKeyNOTFJSIATRPNAH-UHFFFAOYSA-N
XLogP6.01
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)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-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 146430218) is N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is NOTFJSIATRPNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7OS/c1-17-13-19(3)22(14-18(17)2)24-15-25(36(35-24)20-9-5-4-6-10-20)31-26(37)16-38-29-32-28-27(33-34-29)21-11-7-8-12-23(21)30-28/h4-15H,16H2,1-3H3,(H,31,37)(H,30,32,34).
What are the key properties of N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 519.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 146430218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).