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

C19H13F3N6O2S — CID 90974014

IUPAC2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H13F3N6O2S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(31(30)19(20,21)22)3-4-13(14)17(25)29/h2-7H,10H2,1H3,(H2,25,29)
InChIKeySZOBFTXYKCJJIM-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.51
Rot. Bonds5

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

2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (PubChem CID 90974014) has the molecular formula C19H13F3N6O2S and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound Name2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
PubChem CID90974014
Molecular FormulaC19H13F3N6O2S
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC Name2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H13F3N6O2S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(31(30)19(20,21)22)3-4-13(14)17(25)29/h2-7H,10H2,1H3,(H2,25,29)
InChIKeySZOBFTXYKCJJIM-UHFFFAOYSA-N
XLogP2.51
TPSA138.45 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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620062
N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620245
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500
N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
CID 66620884
N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 87078031
2-[1-[4-Chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 90719398
2-[1-(Benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 90738031
2-[2-Cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 90833195
2-[1-[4-Chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
CID 90945290
2-[2-Cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 153958733
3-[1-(Benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 153959168
2-[1-(5-Chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 154019557

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (CID 90974014) is 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is CC(C#N)(Cn1nc2ccc(C#N)cc2n1)c1cc(S(=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-(trifluoromethylsulfinyl)benzamide?
The InChIKey is SZOBFTXYKCJJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2S/c1-18(9-24,10-28-26-15-5-2-11(8-23)6-16(15)27-28)14-7-12(31(30)19(20,21)22)3-4-13(14)17(25)29/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-(trifluoromethylsulfinyl)benzamide?
2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide has a molecular weight of 446.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 90974014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).