4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile

About 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile

4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58032602) has the molecular formula C22H16F3N7O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name	4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile
PubChem CID	58032602
Molecular Formula	C22H16F3N7O2S
Molecular Weight	499.48 g/mol
Exact Mass	499.10
IUPAC Name	4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile
SMILES	[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChI	InChI=1S/C22H16F3N7O2S/c1-12-18(28-2)19(16-8-7-13(11-26)9-17(16)35(3,33)34)32-21(29-20(27)30-32)31(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1,3H3,(H2,27,30)/t19-/m1/s1
InChIKey	QOFLLVGYJBSGFZ-LJQANCHMSA-N
XLogP	4.05
TPSA	122.26 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile (CID 58032602) is 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile.

What is the SMILES notation for 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile?

The canonical SMILES for 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile?

The InChIKey is QOFLLVGYJBSGFZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N7O2S/c1-12-18(28-2)19(16-8-7-13(11-26)9-17(16)35(3,33)34)32-21(29-20(27)30-32)31(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1,3H3,(H2,27,30)/t19-/m1/s1.

What are the key properties of 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile?

4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 499.48 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-2-amino-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58032602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).