N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

C18H12Cl2F3N5O2S — CID 66620269

IUPACN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O2S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)31(30)18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyVJZZXWZKDKLQCO-UHFFFAOYSA-N
MW490.29 g/mol
LogP4.08
Rot. Bonds5

About N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (PubChem CID 66620269) has the molecular formula C18H12Cl2F3N5O2S and a molecular weight of 490.29 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
PubChem CID66620269
Molecular FormulaC18H12Cl2F3N5O2S
Molecular Weight490.29 g/mol
Exact Mass489.00
IUPAC NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O2S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)31(30)18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyVJZZXWZKDKLQCO-UHFFFAOYSA-N
XLogP4.08
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (CID 66620269) is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is CC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The InChIKey is VJZZXWZKDKLQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O2S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)31(30)18(21,22)23/h2-7H,9H2,1H3,(H,25,29).
What are the key properties of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide has a molecular weight of 490.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 66620269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).