3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C15H27N5O2S — CID 71898327

IUPAC3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN(C1CCCCC1)S(=O)(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5O2S/c1-19(13-8-4-2-5-9-13)23(21,22)16-12-15-18-17-14-10-6-3-7-11-20(14)15/h13,16H,2-12H2,1H3
InChIKeyIJNLXTGXNDNWRO-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.60
Rot. Bonds5

About 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71898327) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71898327
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN(C1CCCCC1)S(=O)(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5O2S/c1-19(13-8-4-2-5-9-13)23(21,22)16-12-15-18-17-14-10-6-3-7-11-20(14)15/h13,16H,2-12H2,1H3
InChIKeyIJNLXTGXNDNWRO-UHFFFAOYSA-N
XLogP1.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 86803145
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
3-methylsulfonyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077255
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 53499135
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
N-methoxy-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 82654891
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide
CID 95618343
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
2-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-1H-imidazole
CID 64529326
N-ethyl-N-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)acetamide
CID 114132824

Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71898327) is 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CN(C1CCCCC1)S(=O)(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is IJNLXTGXNDNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-19(13-8-4-2-5-9-13)23(21,22)16-12-15-18-17-14-10-6-3-7-11-20(14)15/h13,16H,2-12H2,1H3.
What are the key properties of 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 341.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71898327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).