N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C13H21N5O2S — CID 4665699

IUPACN-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCCCCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H21N5O2S/c1-4-5-6-7-8-14-21(19,20)13-16-12-15-10(2)9-11(3)18(12)17-13/h9,14H,4-8H2,1-3H3
InChIKeyZKPTXOWYNJOFBP-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.60
Rot. Bonds7

About N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 4665699) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID4665699
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCCCCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H21N5O2S/c1-4-5-6-7-8-14-21(19,20)13-16-12-15-10(2)9-11(3)18(12)17-13/h9,14H,4-8H2,1-3H3
InChIKeyZKPTXOWYNJOFBP-UHFFFAOYSA-N
XLogP1.60
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.60
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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Related Compounds

5,7-dimethyl-N,N-dipropyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 715197
N-tert-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 1521544
5,7-dimethyl-N,N-bis(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 714971
5,7-dimethyl-N-propyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 1719433
N-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)propyl]propane-1-sulfonamide
CID 47071875
N-cyclohexyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 714974
N,N-Diethyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 551849
N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 590740
5,6,7-trimethyl-N,N-dipropyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 706958
5,6,7-trimethyl-N-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 755822
5,6,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonic acid allylamide
CID 3924402
N,N-diethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 4211849

Frequently Asked Questions

What is the IUPAC name of N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 4665699) is N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is CCCCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is ZKPTXOWYNJOFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-4-5-6-7-8-14-21(19,20)13-16-12-15-10(2)9-11(3)18(12)17-13/h9,14H,4-8H2,1-3H3.
What are the key properties of N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 4665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).