6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine

C17H25N5O2S — CID 133382902

IUPAC6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C17H25N5O2S/c1-17(2,3)25(23,24)16-9-8-13(11-19-16)18-12-15-21-20-14-7-5-4-6-10-22(14)15/h8-9,11,18H,4-7,10,12H2,1-3H3
InChIKeyWONKEAOJCHNYJQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.58
Rot. Bonds4

About 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine

6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine (PubChem CID 133382902) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
PubChem CID133382902
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C17H25N5O2S/c1-17(2,3)25(23,24)16-9-8-13(11-19-16)18-12-15-21-20-14-7-5-4-6-10-22(14)15/h8-9,11,18H,4-7,10,12H2,1-3H3
InChIKeyWONKEAOJCHNYJQ-UHFFFAOYSA-N
XLogP2.58
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133382987
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
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
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine
CID 133382843
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
CID 133382878
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 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) is 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine is CC(C)(C)S(=O)(=O)c1ccc(NCc2nnc3n2CCCCC3)cn1.
What is the InChIKey of 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine?
The InChIKey is WONKEAOJCHNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-17(2,3)25(23,24)16-9-8-13(11-19-16)18-12-15-21-20-14-7-5-4-6-10-22(14)15/h8-9,11,18H,4-7,10,12H2,1-3H3.
What are the key properties of 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine?
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine has a molecular weight of 363.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 133382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).