N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C22H19N7O2S — CID 6323684

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O2S/c1-13-18(21(31)29(28(13)2)14-8-4-3-5-9-14)24-17(30)12-32-22-25-20-19(26-27-22)15-10-6-7-11-16(15)23-20/h3-11H,12H2,1-2H3,(H,24,30)(H,23,25,27)
InChIKeyBUKRRHTUJABFHX-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.03
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 6323684) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID6323684
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O2S/c1-13-18(21(31)29(28(13)2)14-8-4-3-5-9-14)24-17(30)12-32-22-25-20-19(26-27-22)15-10-6-7-11-16(15)23-20/h3-11H,12H2,1-2H3,(H,24,30)(H,23,25,27)
InChIKeyBUKRRHTUJABFHX-UHFFFAOYSA-N
XLogP3.03
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Inauzhin
CID 5494506
3-butylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 5752181
5-(1h-Benzimidazol-2-Ylmethylsulfanyl)-2-Methyl-[1,2,4]triazolo[1,5-C]quinazoline
CID 50993785
3-Methylbenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide
CID 5377944
3-(benzylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 5285645
2-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]benzonitrile
CID 6401059
4-Methyl-benzoic acid N'-[2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetyl]-hydrazide
CID 5771261
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
N-cyclopropyl-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5771026
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
3-[(3-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 6409324
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 6323684) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is Cc1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is BUKRRHTUJABFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-13-18(21(31)29(28(13)2)14-8-4-3-5-9-14)24-17(30)12-32-22-25-20-19(26-27-22)15-10-6-7-11-16(15)23-20/h3-11H,12H2,1-2H3,(H,24,30)(H,23,25,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 445.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 6323684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).