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

C12H13N5 — CID 58906793

IUPAC3-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESC/C=C\C1C2Cc3c(C4=NCN=N4)n[nH]c3C12
InChIInChI=1S/C12H13N5/c1-2-3-6-7-4-8-10(9(6)7)15-16-11(8)12-13-5-14-17-12/h2-3,6-7,9H,4-5H2,1H3,(H,15,16)/b3-2-
InChIKeyAKTLKMFYBVWICC-IHWYPQMZSA-N
MW227.27 g/mol
LogP2.04
Rot. Bonds2

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

3-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906793) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906793
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name3-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESC/C=C\C1C2Cc3c(C4=NCN=N4)n[nH]c3C12
InChIInChI=1S/C12H13N5/c1-2-3-6-7-4-8-10(9(6)7)15-16-11(8)12-13-5-14-17-12/h2-3,6-7,9H,4-5H2,1H3,(H,15,16)/b3-2-
InChIKeyAKTLKMFYBVWICC-IHWYPQMZSA-N
XLogP2.04
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906793) is 3-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is C/C=C\C1C2Cc3c(C4=NCN=N4)n[nH]c3C12.
What is the InChIKey of 3-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is AKTLKMFYBVWICC-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H13N5/c1-2-3-6-7-4-8-10(9(6)7)15-16-11(8)12-13-5-14-17-12/h2-3,6-7,9H,4-5H2,1H3,(H,15,16)/b3-2-.
What are the key properties of 3-[(Z)-prop-1-enyl]-7-(3H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
3-[(Z)-prop-1-enyl]-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 227.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-prop-1-enyl]-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 58906793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).