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

C12H15N5 — CID 58906752

IUPAC3-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCC(C)C1C2Cc3c(C4=NCN=N4)n[nH]c3C21
InChIInChI=1S/C12H15N5/c1-5(2)8-6-3-7-10(9(6)8)15-16-11(7)12-13-4-14-17-12/h5-6,8-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyMTQMOHCZRMQLIG-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.12
Rot. Bonds2

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

3-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906752) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 3-propan-2-yl-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-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906752
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name3-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCC(C)C1C2Cc3c(C4=NCN=N4)n[nH]c3C21
InChIInChI=1S/C12H15N5/c1-5(2)8-6-3-7-10(9(6)8)15-16-11(7)12-13-4-14-17-12/h5-6,8-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyMTQMOHCZRMQLIG-UHFFFAOYSA-N
XLogP2.12
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-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-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906752) is 3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is CC(C)C1C2Cc3c(C4=NCN=N4)n[nH]c3C21.
What is the InChIKey of 3-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is MTQMOHCZRMQLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-5(2)8-6-3-7-10(9(6)8)15-16-11(7)12-13-4-14-17-12/h5-6,8-9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
3-propan-2-yl-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 229.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-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 58906752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).