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

C15H18F3N5O2S — CID 133382987

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O2S/c16-15(17,18)11-8-10(5-6-12(11)26(19,24)25)20-9-14-22-21-13-4-2-1-3-7-23(13)14/h5-6,8,20H,1-4,7,9H2,(H2,19,24,25)
InChIKeyHJZBYDWLXRTVCS-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.28
Rot. Bonds4

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

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133382987) has the molecular formula C15H18F3N5O2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133382987
Molecular FormulaC15H18F3N5O2S
Molecular Weight389.40 g/mol
Exact Mass389.11
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O2S/c16-15(17,18)11-8-10(5-6-12(11)26(19,24)25)20-9-14-22-21-13-4-2-1-3-7-23(13)14/h5-6,8,20H,1-4,7,9H2,(H2,19,24,25)
InChIKeyHJZBYDWLXRTVCS-UHFFFAOYSA-N
XLogP2.28
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 75508417
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
CID 133382902
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
CID 133382873
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
4-[(2S)-butan-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523875

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide (CID 133382987) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cc1C(F)(F)F.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HJZBYDWLXRTVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2S/c16-15(17,18)11-8-10(5-6-12(11)26(19,24)25)20-9-14-22-21-13-4-2-1-3-7-23(13)14/h5-6,8,20H,1-4,7,9H2,(H2,19,24,25).
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 389.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133382987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).