2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide

C17H19N5O2S2 — CID 7286732

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-10-5-7-11(8-6-10)18-12(23)9-25-16-21-22-14(24)13(17(2,3)4)19-20-15(22)26-16/h5-8H,9H2,1-4H3,(H,18,23)
InChIKeyDRRPWRHCSHHOSU-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.88
Rot. Bonds4

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 7286732) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID7286732
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-10-5-7-11(8-6-10)18-12(23)9-25-16-21-22-14(24)13(17(2,3)4)19-20-15(22)26-16/h5-8H,9H2,1-4H3,(H,18,23)
InChIKeyDRRPWRHCSHHOSU-UHFFFAOYSA-N
XLogP2.88
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7196636
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
2-[(3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL)sulfanyl]-N-isopropyl-N-phenylacetamide
CID 659611
2-((4-Amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 853533
3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2480836
3-Tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2546226
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-butylphenyl)acetamide
CID 7196642
N-(2-fluorophenyl)-2-{4-hydroxy-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135426281
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-N-o-tolyl-acetamide
CID 135437943
N-(3,4-dimethylphenyl)-2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135472820
2-((5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(p-tolyl)acetamide
CID 135831424

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide (CID 7286732) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1.
What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is DRRPWRHCSHHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-10-5-7-11(8-6-10)18-12(23)9-25-16-21-22-14(24)13(17(2,3)4)19-20-15(22)26-16/h5-8H,9H2,1-4H3,(H,18,23).
What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 389.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7286732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).