2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C19H13F3N6O3S — CID 90833195

IUPAC2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H13F3N6O3S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(3-4-13(14)17(25)29)32(30,31)19(20,21)22/h2-7H,10H2,1H3,(H2,25,29)
InChIKeyCJBZLHOSAWLDFV-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 90833195) has the molecular formula C19H13F3N6O3S and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID90833195
Molecular FormulaC19H13F3N6O3S
Molecular Weight462.41 g/mol
Exact Mass462.07
IUPAC Name2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H13F3N6O3S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(3-4-13(14)17(25)29)32(30,31)19(20,21)22/h2-7H,10H2,1H3,(H2,25,29)
InChIKeyCJBZLHOSAWLDFV-UHFFFAOYSA-N
XLogP2.18
TPSA155.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 90833195) is 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is CJBZLHOSAWLDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(3-4-13(14)17(25)29)32(30,31)19(20,21)22/h2-7H,10H2,1H3,(H2,25,29).
What are the key properties of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 462.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 90833195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).