(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C21H14F3N7O2S — CID 58032582

IUPAC(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(N)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C21H14F3N7O2S/c1-12-17(27-2)18(14-8-6-13(11-25)7-9-14)31-20(28-19(29-31)34(26,32)33)30(12)16-5-3-4-15(10-16)21(22,23)24/h3-10,18H,1H3,(H2,26,32,33)/t18-/m1/s1
InChIKeyDKWKXXYBZDOGOP-GOSISDBHSA-N
MW485.45 g/mol
LogP3.71
Rot. Bonds3

About (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 58032582) has the molecular formula C21H14F3N7O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound Name(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID58032582
Molecular FormulaC21H14F3N7O2S
Molecular Weight485.45 g/mol
Exact Mass485.09
IUPAC Name(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(N)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C21H14F3N7O2S/c1-12-17(27-2)18(14-8-6-13(11-25)7-9-14)31-20(28-19(29-31)34(26,32)33)30(12)16-5-3-4-15(10-16)21(22,23)24/h3-10,18H,1H3,(H2,26,32,33)/t18-/m1/s1
InChIKeyDKWKXXYBZDOGOP-GOSISDBHSA-N
XLogP3.71
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.71
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 (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 58032582) is (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(N)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is DKWKXXYBZDOGOP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H14F3N7O2S/c1-12-17(27-2)18(14-8-6-13(11-25)7-9-14)31-20(28-19(29-31)34(26,32)33)30(12)16-5-3-4-15(10-16)21(22,23)24/h3-10,18H,1H3,(H2,26,32,33)/t18-/m1/s1.
What are the key properties of (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 485.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 58032582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).