3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide

C14H21N5O2S — CID 175891099

IUPAC3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccn2c([C@H]3CCC[C@@H](N)C3)nnc2c1
InChIInChI=1S/C14H21N5O2S/c1-18(2)22(20,21)12-6-7-19-13(9-12)16-17-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,3-5,8,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyUBOJIVGAMGFXMA-WDEREUQCSA-N
MW323.42 g/mol
LogP0.96
Rot. Bonds3

About 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide

3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide (PubChem CID 175891099) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide.

Molecular Properties

Compound Name3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide
PubChem CID175891099
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccn2c([C@H]3CCC[C@@H](N)C3)nnc2c1
InChIInChI=1S/C14H21N5O2S/c1-18(2)22(20,21)12-6-7-19-13(9-12)16-17-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,3-5,8,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyUBOJIVGAMGFXMA-WDEREUQCSA-N
XLogP0.96
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide?
The IUPAC name of 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide (CID 175891099) is 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide.
What is the SMILES notation for 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide?
The canonical SMILES for 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide is CN(C)S(=O)(=O)c1ccn2c([C@H]3CCC[C@@H](N)C3)nnc2c1.
What is the InChIKey of 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide?
The InChIKey is UBOJIVGAMGFXMA-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-18(2)22(20,21)12-6-7-19-13(9-12)16-17-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,3-5,8,15H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide?
3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide has a molecular weight of 323.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide is sourced from PubChem (CID 175891099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).