5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C16H17N5 — CID 134909136

IUPAC5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESc1ncn(Cc2ccc3[nH]c4c(c3c2)N2CCC4CC2)n1
InChIInChI=1S/C16H17N5/c1-2-14-13(7-11(1)8-21-10-17-9-18-21)16-15(19-14)12-3-5-20(16)6-4-12/h1-2,7,9-10,12,19H,3-6,8H2
InChIKeyVAGLHEMZPXMGJE-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.51
Rot. Bonds2

About 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 134909136) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID134909136
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESc1ncn(Cc2ccc3[nH]c4c(c3c2)N2CCC4CC2)n1
InChIInChI=1S/C16H17N5/c1-2-14-13(7-11(1)8-21-10-17-9-18-21)16-15(19-14)12-3-5-20(16)6-4-12/h1-2,7,9-10,12,19H,3-6,8H2
InChIKeyVAGLHEMZPXMGJE-UHFFFAOYSA-N
XLogP2.51
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 134909136) is 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is c1ncn(Cc2ccc3[nH]c4c(c3c2)N2CCC4CC2)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is VAGLHEMZPXMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-2-14-13(7-11(1)8-21-10-17-9-18-21)16-15(19-14)12-3-5-20(16)6-4-12/h1-2,7,9-10,12,19H,3-6,8H2.
What are the key properties of 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 279.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 134909136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).