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

C18H14F3N5O3S — CID 90738031

IUPAC2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14F3N5O3S/c1-17(9-22,10-26-24-14-4-2-3-5-15(14)25-26)13-8-11(6-7-12(13)16(23)27)30(28,29)18(19,20)21/h2-8H,10H2,1H3,(H2,23,27)
InChIKeyIQCPWODJMFPYHW-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.31
Rot. Bonds5

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

2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 90738031) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID90738031
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC Name2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14F3N5O3S/c1-17(9-22,10-26-24-14-4-2-3-5-15(14)25-26)13-8-11(6-7-12(13)16(23)27)30(28,29)18(19,20)21/h2-8H,10H2,1H3,(H2,23,27)
InChIKeyIQCPWODJMFPYHW-UHFFFAOYSA-N
XLogP2.31
TPSA131.73 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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 90738031) is 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccccc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is IQCPWODJMFPYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c1-17(9-22,10-26-24-14-4-2-3-5-15(14)25-26)13-8-11(6-7-12(13)16(23)27)30(28,29)18(19,20)21/h2-8H,10H2,1H3,(H2,23,27).
What are the key properties of 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 437.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 90738031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).