3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine

C5H3N7 — CID 90851079

IUPAC3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine
SMILESc1cnc(-c2nncnn2)nn1
InChIInChI=1S/C5H3N7/c1-2-7-10-4(6-1)5-11-8-3-9-12-5/h1-3H
InChIKeyRRWUWVSRWPHOGS-UHFFFAOYSA-N
MW161.13 g/mol
LogP-0.88
Rot. Bonds1

About 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine

3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine (PubChem CID 90851079) has the molecular formula C5H3N7 and a molecular weight of 161.13 g/mol. Its IUPAC name is 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine
PubChem CID90851079
Molecular FormulaC5H3N7
Molecular Weight161.13 g/mol
Exact Mass161.04
IUPAC Name3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine
SMILESc1cnc(-c2nncnn2)nn1
InChIInChI=1S/C5H3N7/c1-2-7-10-4(6-1)5-11-8-3-9-12-5/h1-3H
InChIKeyRRWUWVSRWPHOGS-UHFFFAOYSA-N
XLogP-0.88
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine (CID 90851079) is 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine is c1cnc(-c2nncnn2)nn1.
What is the InChIKey of 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine?
The InChIKey is RRWUWVSRWPHOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N7/c1-2-7-10-4(6-1)5-11-8-3-9-12-5/h1-3H.
What are the key properties of 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine?
3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine has a molecular weight of 161.13 g/mol, XLogP of -0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazin-3-yl)-1,2,4,5-tetrazine is sourced from PubChem (CID 90851079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).