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

C19H23N5O2S2 — CID 2541854

IUPAC3-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
SMILESCc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C1CC1
InChIInChI=1S/C19H23N5O2S2/c1-10-8-13(11(2)23(10)12-6-7-12)14(25)9-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h8,12H,6-7,9H2,1-5H3
InChIKeyCWVTVXPQDZSHMF-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.57
Rot. Bonds5

About 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

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 (PubChem CID 2541854) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID2541854
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name3-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
SMILESCc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C1CC1
InChIInChI=1S/C19H23N5O2S2/c1-10-8-13(11(2)23(10)12-6-7-12)14(25)9-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h8,12H,6-7,9H2,1-5H3
InChIKeyCWVTVXPQDZSHMF-UHFFFAOYSA-N
XLogP3.57
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8633655
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415551
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-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
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
4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2125682
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C1CC1.
What is the InChIKey of 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?
The InChIKey is CWVTVXPQDZSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-10-8-13(11(2)23(10)12-6-7-12)14(25)9-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h8,12H,6-7,9H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 417.56 g/mol, XLogP of 3.57, 5 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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 2541854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).