1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C7H9N5O — CID 601540

IUPAC1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1nc2n(C)nc(C)c(=O)n2n1
InChIInChI=1S/C7H9N5O/c1-4-6(13)12-7(11(3)9-4)8-5(2)10-12/h1-3H3
InChIKeyHTYAKIQHDOBCHA-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.56
Rot. Bonds

About 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 601540) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID601540
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1nc2n(C)nc(C)c(=O)n2n1
InChIInChI=1S/C7H9N5O/c1-4-6(13)12-7(11(3)9-4)8-5(2)10-12/h1-3H3
InChIKeyHTYAKIQHDOBCHA-UHFFFAOYSA-N
XLogP-0.56
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 601540) is 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is Cc1nc2n(C)nc(C)c(=O)n2n1.
What is the InChIKey of 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is HTYAKIQHDOBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-4-6(13)12-7(11(3)9-4)8-5(2)10-12/h1-3H3.
What are the key properties of 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 179.18 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 601540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).