N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide

C12H23N5O2S — CID 95758078

IUPACN,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide
SMILESCc1nc2n(n1)C[C@@H](NCCCS(=O)(=O)N(C)C)CC2
InChIInChI=1S/C12H23N5O2S/c1-10-14-12-6-5-11(9-17(12)15-10)13-7-4-8-20(18,19)16(2)3/h11,13H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyROYBGRROPXLJDE-NSHDSACASA-N
MW301.42 g/mol
LogP-0.23
Rot. Bonds6

About N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide

N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide (PubChem CID 95758078) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide
PubChem CID95758078
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC NameN,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide
SMILESCc1nc2n(n1)C[C@@H](NCCCS(=O)(=O)N(C)C)CC2
InChIInChI=1S/C12H23N5O2S/c1-10-14-12-6-5-11(9-17(12)15-10)13-7-4-8-20(18,19)16(2)3/h11,13H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyROYBGRROPXLJDE-NSHDSACASA-N
XLogP-0.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide (CID 95758078) is N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide is Cc1nc2n(n1)C[C@@H](NCCCS(=O)(=O)N(C)C)CC2.
What is the InChIKey of N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide?
The InChIKey is ROYBGRROPXLJDE-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-10-14-12-6-5-11(9-17(12)15-10)13-7-4-8-20(18,19)16(2)3/h11,13H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide?
N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide has a molecular weight of 301.42 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 95758078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).