methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate

C24H18F3N7O4S — CID 58032574

IUPACmethyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)OC)nn2C1c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C24H18F3N7O4S/c1-13-19(29-2)20(17-9-8-14(12-28)10-18(17)39(4,36)37)34-22(30-21(32-34)31-23(35)38-3)33(13)16-7-5-6-15(11-16)24(25,26)27/h5-11,20H,1,3-4H3,(H,31,32,35)
InChIKeyBYXGQJZHAGYJLQ-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.64
Rot. Bonds4

About methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate

methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate (PubChem CID 58032574) has the molecular formula C24H18F3N7O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
PubChem CID58032574
Molecular FormulaC24H18F3N7O4S
Molecular Weight557.51 g/mol
Exact Mass557.11
IUPAC Namemethyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)OC)nn2C1c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C24H18F3N7O4S/c1-13-19(29-2)20(17-9-8-14(12-28)10-18(17)39(4,36)37)34-22(30-21(32-34)31-23(35)38-3)33(13)16-7-5-6-15(11-16)24(25,26)27/h5-11,20H,1,3-4H3,(H,31,32,35)
InChIKeyBYXGQJZHAGYJLQ-UHFFFAOYSA-N
XLogP4.64
TPSA134.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate (CID 58032574) is methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)OC)nn2C1c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?
The InChIKey is BYXGQJZHAGYJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O4S/c1-13-19(29-2)20(17-9-8-14(12-28)10-18(17)39(4,36)37)34-22(30-21(32-34)31-23(35)38-3)33(13)16-7-5-6-15(11-16)24(25,26)27/h5-11,20H,1,3-4H3,(H,31,32,35).
What are the key properties of methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?
methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate has a molecular weight of 557.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 58032574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).