N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride

C9H15FN4O2S — CID 154879664

IUPACN-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride
SMILESCN(Cc1nnc2n1CCCCC2)S(=O)(=O)F
InChIInChI=1S/C9H15FN4O2S/c1-13(17(10,15)16)7-9-12-11-8-5-3-2-4-6-14(8)9/h2-7H2,1H3
InChIKeyJITPYXZDTJMOIT-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.65
Rot. Bonds3

About N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride

N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride (PubChem CID 154879664) has the molecular formula C9H15FN4O2S and a molecular weight of 262.31 g/mol. Its IUPAC name is N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride.

Molecular Properties

Compound NameN-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride
PubChem CID154879664
Molecular FormulaC9H15FN4O2S
Molecular Weight262.31 g/mol
Exact Mass262.09
IUPAC NameN-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride
SMILESCN(Cc1nnc2n1CCCCC2)S(=O)(=O)F
InChIInChI=1S/C9H15FN4O2S/c1-13(17(10,15)16)7-9-12-11-8-5-3-2-4-6-14(8)9/h2-7H2,1H3
InChIKeyJITPYXZDTJMOIT-UHFFFAOYSA-N
XLogP0.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 51080466
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 136578733
3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
3-Methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 59006414
3-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131199794
3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 141879987
ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143209059
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium
CID 7128695
N-ethyl-N-[methyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl]ethanamine
CID 40161426

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride?
The IUPAC name of N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride (CID 154879664) is N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride.
What is the SMILES notation for N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride?
The canonical SMILES for N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride is CN(Cc1nnc2n1CCCCC2)S(=O)(=O)F.
What is the InChIKey of N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride?
The InChIKey is JITPYXZDTJMOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4O2S/c1-13(17(10,15)16)7-9-12-11-8-5-3-2-4-6-14(8)9/h2-7H2,1H3.
What are the key properties of N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride?
N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride has a molecular weight of 262.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride is sourced from PubChem (CID 154879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).