1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide

C14H17FN4O3S — CID 91910820

IUPAC1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide
SMILESO=c1[nH]nc2n1CCC(NS(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C14H17FN4O3S/c15-11-3-1-10(2-4-11)9-23(21,22)18-12-5-6-13-16-17-14(20)19(13)8-7-12/h1-4,12,18H,5-9H2,(H,17,20)
InChIKeyVYJVIVYKYNILAG-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.54
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide

1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide (PubChem CID 91910820) has the molecular formula C14H17FN4O3S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide
PubChem CID91910820
Molecular FormulaC14H17FN4O3S
Molecular Weight340.38 g/mol
Exact Mass340.10
IUPAC Name1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide
SMILESO=c1[nH]nc2n1CCC(NS(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C14H17FN4O3S/c15-11-3-1-10(2-4-11)9-23(21,22)18-12-5-6-13-16-17-14(20)19(13)8-7-12/h1-4,12,18H,5-9H2,(H,17,20)
InChIKeyVYJVIVYKYNILAG-UHFFFAOYSA-N
XLogP0.54
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide (CID 91910820) is 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide is O=c1[nH]nc2n1CCC(NS(=O)(=O)Cc1ccc(F)cc1)CC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide?
The InChIKey is VYJVIVYKYNILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3S/c15-11-3-1-10(2-4-11)9-23(21,22)18-12-5-6-13-16-17-14(20)19(13)8-7-12/h1-4,12,18H,5-9H2,(H,17,20).
What are the key properties of 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide?
1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide has a molecular weight of 340.38 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide is sourced from PubChem (CID 91910820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).