N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C18H14F3N5O3S — CID 66620245

IUPACN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O3S/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)30(28,29)18(19,20)21/h2-9H,11H2,1H3,(H,23,27)
InChIKeyVYGZYLZIBJNYPG-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.44
Rot. Bonds5

About N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 66620245) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID66620245
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC NameN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O3S/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)30(28,29)18(19,20)21/h2-9H,11H2,1H3,(H,23,27)
InChIKeyVYGZYLZIBJNYPG-UHFFFAOYSA-N
XLogP2.44
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 66620245) is N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is VYGZYLZIBJNYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)30(28,29)18(19,20)21/h2-9H,11H2,1H3,(H,23,27).
What are the key properties of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 437.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 66620245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).