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

C19H13F3N6O2S — CID 66620884

IUPACN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6O2S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)31(30)19(20,21)22/h2-8H,11H2,1H3,(H,25,29)
InChIKeyKYIVIZZMNROPRE-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.64
Rot. Bonds5

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

N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (PubChem CID 66620884) has the molecular formula C19H13F3N6O2S and a molecular weight of 446.41 g/mol. Its IUPAC name is N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
PubChem CID66620884
Molecular FormulaC19H13F3N6O2S
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC NameN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6O2S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)31(30)19(20,21)22/h2-8H,11H2,1H3,(H,25,29)
InChIKeyKYIVIZZMNROPRE-UHFFFAOYSA-N
XLogP2.64
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (CID 66620884) is N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is CC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The InChIKey is KYIVIZZMNROPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)31(30)19(20,21)22/h2-8H,11H2,1H3,(H,25,29).
What are the key properties of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide has a molecular weight of 446.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 66620884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).