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

C24H19F3N6 — CID 58032650

IUPAC4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-7-5-6-18(12-19)24(25,26)27)15(3)20(29-4)21(33(23)31-22)17-10-8-16(13-28)9-11-17/h5-12,14,21H,1-3H3
InChIKeyGDNYAKVIGULRDS-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.18
Rot. Bonds3

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

4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 58032650) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID58032650
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-7-5-6-18(12-19)24(25,26)27)15(3)20(29-4)21(33(23)31-22)17-10-8-16(13-28)9-11-17/h5-12,14,21H,1-3H3
InChIKeyGDNYAKVIGULRDS-UHFFFAOYSA-N
XLogP6.18
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 58032650) is 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is GDNYAKVIGULRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-7-5-6-18(12-19)24(25,26)27)15(3)20(29-4)21(33(23)31-22)17-10-8-16(13-28)9-11-17/h5-12,14,21H,1-3H3.
What are the key properties of 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 448.45 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58032650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).