2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C18H12F3N7O — CID 153485892

IUPAC2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILES[C-]#[N+]c1nc2c(-c3cc(C)nc(C(F)(F)F)c3)c(-c3ccc(C)o3)nc(N)n2n1
InChIInChI=1S/C18H12F3N7O/c1-8-6-10(7-12(24-8)18(19,20)21)13-14(11-5-4-9(2)29-11)25-16(22)28-15(13)26-17(23-3)27-28/h4-7H,1-2H3,(H2,22,25)
InChIKeyWZAPRUDMKOOIAK-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.21
Rot. Bonds2

About 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 153485892) has the molecular formula C18H12F3N7O and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID153485892
Molecular FormulaC18H12F3N7O
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Name2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILES[C-]#[N+]c1nc2c(-c3cc(C)nc(C(F)(F)F)c3)c(-c3ccc(C)o3)nc(N)n2n1
InChIInChI=1S/C18H12F3N7O/c1-8-6-10(7-12(24-8)18(19,20)21)13-14(11-5-4-9(2)29-11)25-16(22)28-15(13)26-17(23-3)27-28/h4-7H,1-2H3,(H2,22,25)
InChIKeyWZAPRUDMKOOIAK-UHFFFAOYSA-N
XLogP4.21
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 153485892) is 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is [C-]#[N+]c1nc2c(-c3cc(C)nc(C(F)(F)F)c3)c(-c3ccc(C)o3)nc(N)n2n1.
What is the InChIKey of 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is WZAPRUDMKOOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7O/c1-8-6-10(7-12(24-8)18(19,20)21)13-14(11-5-4-9(2)29-11)25-16(22)28-15(13)26-17(23-3)27-28/h4-7H,1-2H3,(H2,22,25).
What are the key properties of 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 399.34 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 153485892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).