6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene

C21H21N5O2 — CID 126701181

IUPAC6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene
SMILESCCOc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2
InChIInChI=1S/C21H21N5O2/c1-2-27-16-11-17-19-18(12-16)28-10-4-3-9-26(19)21(24-17)15-7-5-14(6-8-15)20-22-13-23-25-20/h5-8,11-13H,2-4,9-10H2,1H3,(H,22,23,25)
InChIKeyVZODDFKCBINDIN-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.06
Rot. Bonds4

About 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene

6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene (PubChem CID 126701181) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene.

Molecular Properties

Compound Name6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene
PubChem CID126701181
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene
SMILESCCOc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2
InChIInChI=1S/C21H21N5O2/c1-2-27-16-11-17-19-18(12-16)28-10-4-3-9-26(19)21(24-17)15-7-5-14(6-8-15)20-22-13-23-25-20/h5-8,11-13H,2-4,9-10H2,1H3,(H,22,23,25)
InChIKeyVZODDFKCBINDIN-UHFFFAOYSA-N
XLogP4.06
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene?
The IUPAC name of 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene (CID 126701181) is 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene.
What is the SMILES notation for 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene?
The canonical SMILES for 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene is CCOc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cc1)n3CCCCO2.
What is the InChIKey of 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene?
The InChIKey is VZODDFKCBINDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-27-16-11-17-19-18(12-16)28-10-4-3-9-26(19)21(24-17)15-7-5-14(6-8-15)20-22-13-23-25-20/h5-8,11-13H,2-4,9-10H2,1H3,(H,22,23,25).
What are the key properties of 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene?
6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene has a molecular weight of 375.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene is sourced from PubChem (CID 126701181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).