3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H21N5O2S2 — CID 2546194

IUPAC3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C
InChIInChI=1S/C17H21N5O2S2/c1-9-7-11(10(2)21(9)6)12(23)8-25-16-20-22-14(24)13(17(3,4)5)18-19-15(22)26-16/h7H,8H2,1-6H3
InChIKeySQDFNXJBJGCGBZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.77
Rot. Bonds4

About 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 2546194) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID2546194
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C
InChIInChI=1S/C17H21N5O2S2/c1-9-7-11(10(2)21(9)6)12(23)8-25-16-20-22-14(24)13(17(3,4)5)18-19-15(22)26-16/h7H,8H2,1-6H3
InChIKeySQDFNXJBJGCGBZ-UHFFFAOYSA-N
XLogP2.77
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one
CID 135415517
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512428
3-Tert-butyl-7-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2541854
3-Tert-butyl-7-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 4881250
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 9262257
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135460633
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135519942
2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135449384
4-Amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2543712
3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455626
N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783333

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 2546194) is 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C.
What is the InChIKey of 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is SQDFNXJBJGCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-9-7-11(10(2)21(9)6)12(23)8-25-16-20-22-14(24)13(17(3,4)5)18-19-15(22)26-16/h7H,8H2,1-6H3.
What are the key properties of 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 391.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 2546194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).