3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

C11H13N5O — CID 58906759

IUPAC3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCOCC1C2Cc3c(C4=NCN=N4)n[nH]c3C12
InChIInChI=1S/C11H13N5O/c1-17-3-7-5-2-6-9(8(5)7)14-15-10(6)11-12-4-13-16-11/h5,7-8H,2-4H2,1H3,(H,14,15)
InChIKeyCFRWHOWYCVCFRD-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.11
Rot. Bonds3

About 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906759) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.

Molecular Properties

Compound Name3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906759
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCOCC1C2Cc3c(C4=NCN=N4)n[nH]c3C12
InChIInChI=1S/C11H13N5O/c1-17-3-7-5-2-6-9(8(5)7)14-15-10(6)11-12-4-13-16-11/h5,7-8H,2-4H2,1H3,(H,14,15)
InChIKeyCFRWHOWYCVCFRD-UHFFFAOYSA-N
XLogP1.11
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The IUPAC name of 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906759) is 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.
What is the SMILES notation for 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The canonical SMILES for 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is COCC1C2Cc3c(C4=NCN=N4)n[nH]c3C12.
What is the InChIKey of 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is CFRWHOWYCVCFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-17-3-7-5-2-6-9(8(5)7)14-15-10(6)11-12-4-13-16-11/h5,7-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene has a molecular weight of 231.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is sourced from PubChem (CID 58906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).