11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C17H23N5OS — CID 5168352

IUPAC11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2c(C)nn(C)c2C)N3)C1
InChIInChI=1S/C17H23N5OS/c1-5-22-7-6-11-12(8-22)24-17-14(11)16(23)18-15(19-17)13-9(2)20-21(4)10(13)3/h15,19H,5-8H2,1-4H3,(H,18,23)
InChIKeyIAYABDSJLIXGMI-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.33
Rot. Bonds2

About 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 5168352) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID5168352
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2c(C)nn(C)c2C)N3)C1
InChIInChI=1S/C17H23N5OS/c1-5-22-7-6-11-12(8-22)24-17-14(11)16(23)18-15(19-17)13-9(2)20-21(4)10(13)3/h15,19H,5-8H2,1-4H3,(H,18,23)
InChIKeyIAYABDSJLIXGMI-UHFFFAOYSA-N
XLogP2.33
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 5168352) is 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)NC(c2c(C)nn(C)c2C)N3)C1.
What is the InChIKey of 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is IAYABDSJLIXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-5-22-7-6-11-12(8-22)24-17-14(11)16(23)18-15(19-17)13-9(2)20-21(4)10(13)3/h15,19H,5-8H2,1-4H3,(H,18,23).
What are the key properties of 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 345.47 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 5168352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).