7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C18H21N5O — CID 159920062

IUPAC7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1c2n(cc(-c3ncn[nH]3)c1=O)C(C)(C)C(C)(C)n1cccc1-2
InChIInChI=1S/C18H21N5O/c1-11-14-13-7-6-8-22(13)17(2,3)18(4,5)23(14)9-12(15(11)24)16-19-10-20-21-16/h6-10H,1-5H3,(H,19,20,21)
InChIKeyKDLYSVVTZPDKNH-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.89
Rot. Bonds1

About 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 159920062) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID159920062
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1c2n(cc(-c3ncn[nH]3)c1=O)C(C)(C)C(C)(C)n1cccc1-2
InChIInChI=1S/C18H21N5O/c1-11-14-13-7-6-8-22(13)17(2,3)18(4,5)23(14)9-12(15(11)24)16-19-10-20-21-16/h6-10H,1-5H3,(H,19,20,21)
InChIKeyKDLYSVVTZPDKNH-UHFFFAOYSA-N
XLogP2.89
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 159920062) is 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is Cc1c2n(cc(-c3ncn[nH]3)c1=O)C(C)(C)C(C)(C)n1cccc1-2.
What is the InChIKey of 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is KDLYSVVTZPDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-14-13-7-6-8-22(13)17(2,3)18(4,5)23(14)9-12(15(11)24)16-19-10-20-21-16/h6-10H,1-5H3,(H,19,20,21).
What are the key properties of 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 323.40 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,13-pentamethyl-11-(1H-1,2,4-triazol-5-yl)-6,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 159920062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).