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

C15H13N5 — CID 58906773

IUPAC3-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc(C2C3Cc4c(C5=NCN=N5)n[nH]c4C32)cc1
InChIInChI=1S/C15H13N5/c1-2-4-8(5-3-1)11-9-6-10-13(12(9)11)18-19-14(10)15-16-7-17-20-15/h1-5,9,11-12H,6-7H2,(H,18,19)
InChIKeyZNMVALONSSBUAI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.63
Rot. Bonds2

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

3-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906773) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-phenyl-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-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906773
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name3-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc(C2C3Cc4c(C5=NCN=N5)n[nH]c4C32)cc1
InChIInChI=1S/C15H13N5/c1-2-4-8(5-3-1)11-9-6-10-13(12(9)11)18-19-14(10)15-16-7-17-20-15/h1-5,9,11-12H,6-7H2,(H,18,19)
InChIKeyZNMVALONSSBUAI-UHFFFAOYSA-N
XLogP2.63
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-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-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906773) is 3-phenyl-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-phenyl-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-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is c1ccc(C2C3Cc4c(C5=NCN=N5)n[nH]c4C32)cc1.
What is the InChIKey of 3-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is ZNMVALONSSBUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-2-4-8(5-3-1)11-9-6-10-13(12(9)11)18-19-14(10)15-16-7-17-20-15/h1-5,9,11-12H,6-7H2,(H,18,19).
What are the key properties of 3-phenyl-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
3-phenyl-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 263.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-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 58906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).