7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H23N5O — CID 107816333

IUPAC7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)CCCCCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H23N5O/c1-11(2)7-5-3-4-6-8-15-12-9-13-17-18-14(20)19(13)10-16-12/h9-11,15H,3-8H2,1-2H3,(H,18,20)
InChIKeyFREUSRLMZCIFTC-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.44
Rot. Bonds8

About 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107816333) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107816333
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)CCCCCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H23N5O/c1-11(2)7-5-3-4-6-8-15-12-9-13-17-18-14(20)19(13)10-16-12/h9-11,15H,3-8H2,1-2H3,(H,18,20)
InChIKeyFREUSRLMZCIFTC-UHFFFAOYSA-N
XLogP2.44
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107816333) is 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(C)CCCCCCNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FREUSRLMZCIFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11(2)7-5-3-4-6-8-15-12-9-13-17-18-14(20)19(13)10-16-12/h9-11,15H,3-8H2,1-2H3,(H,18,20).
What are the key properties of 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 277.37 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107816333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).