7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C19H23N5O3S2 — CID 17445801

IUPAC7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nn3c(=O)c(C(C)(C)C)nnc3s2)c1C
InChIInChI=1S/C19H23N5O3S2/c1-8-12(10(3)25)9(2)20-13(8)14(26)11(4)28-18-23-24-16(27)15(19(5,6)7)21-22-17(24)29-18/h11,20H,1-7H3
InChIKeyCEOHZGMHKVGJFU-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.35
Rot. Bonds5

About 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 17445801) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID17445801
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nn3c(=O)c(C(C)(C)C)nnc3s2)c1C
InChIInChI=1S/C19H23N5O3S2/c1-8-12(10(3)25)9(2)20-13(8)14(26)11(4)28-18-23-24-16(27)15(19(5,6)7)21-22-17(24)29-18/h11,20H,1-7H3
InChIKeyCEOHZGMHKVGJFU-UHFFFAOYSA-N
XLogP3.35
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 17445801) is 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nn3c(=O)c(C(C)(C)C)nnc3s2)c1C.
What is the InChIKey of 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is CEOHZGMHKVGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-8-12(10(3)25)9(2)20-13(8)14(26)11(4)28-18-23-24-16(27)15(19(5,6)7)21-22-17(24)29-18/h11,20H,1-7H3.
What are the key properties of 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 433.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 17445801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).