N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine

C13H14F5N5O — CID 129232651

IUPACN-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESC=C(CC)CNc1nc2c(OCC(F)(F)C(F)(F)F)nccn2n1
InChIInChI=1S/C13H14F5N5O/c1-3-8(2)6-20-11-21-9-10(19-4-5-23(9)22-11)24-7-12(14,15)13(16,17)18/h4-5H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyFERQFWWKONNPBT-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.08
Rot. Bonds7

About N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine

N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (PubChem CID 129232651) has the molecular formula C13H14F5N5O and a molecular weight of 351.28 g/mol. Its IUPAC name is N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.

Molecular Properties

Compound NameN-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
PubChem CID129232651
Molecular FormulaC13H14F5N5O
Molecular Weight351.28 g/mol
Exact Mass351.11
IUPAC NameN-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESC=C(CC)CNc1nc2c(OCC(F)(F)C(F)(F)F)nccn2n1
InChIInChI=1S/C13H14F5N5O/c1-3-8(2)6-20-11-21-9-10(19-4-5-23(9)22-11)24-7-12(14,15)13(16,17)18/h4-5H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyFERQFWWKONNPBT-UHFFFAOYSA-N
XLogP3.08
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The IUPAC name of N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (CID 129232651) is N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.
What is the SMILES notation for N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The canonical SMILES for N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is C=C(CC)CNc1nc2c(OCC(F)(F)C(F)(F)F)nccn2n1.
What is the InChIKey of N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The InChIKey is FERQFWWKONNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N5O/c1-3-8(2)6-20-11-21-9-10(19-4-5-23(9)22-11)24-7-12(14,15)13(16,17)18/h4-5H,2-3,6-7H2,1H3,(H,20,22).
What are the key properties of N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine has a molecular weight of 351.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylidenebutyl)-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is sourced from PubChem (CID 129232651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).