N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C20H19F3N4O2S — CID 17456069

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2S/c21-20(22,23)14-7-6-8-15(13-14)30(28,29)26-17-10-4-3-9-16(17)19-25-24-18-11-2-1-5-12-27(18)19/h3-4,6-10,13,26H,1-2,5,11-12H2
InChIKeyGNIFENWWOLFUTD-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.49
Rot. Bonds4

About N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 17456069) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID17456069
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2S/c21-20(22,23)14-7-6-8-15(13-14)30(28,29)26-17-10-4-3-9-16(17)19-25-24-18-11-2-1-5-12-27(18)19/h3-4,6-10,13,26H,1-2,5,11-12H2
InChIKeyGNIFENWWOLFUTD-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 17456069) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GNIFENWWOLFUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c21-20(22,23)14-7-6-8-15(13-14)30(28,29)26-17-10-4-3-9-16(17)19-25-24-18-11-2-1-5-12-27(18)19/h3-4,6-10,13,26H,1-2,5,11-12H2.
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 17456069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).