N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide

C16H19N5O2S — CID 42534214

IUPACN-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide
SMILESCc1cc(C)n2c(CCCNS(=O)(=O)c3ccccc3)nnc2n1
InChIInChI=1S/C16H19N5O2S/c1-12-11-13(2)21-15(19-20-16(21)18-12)9-6-10-17-24(22,23)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10H2,1-2H3
InChIKeyQWVGPHVUHWJIOV-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.65
Rot. Bonds6

About N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide

N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide (PubChem CID 42534214) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide
PubChem CID42534214
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide
SMILESCc1cc(C)n2c(CCCNS(=O)(=O)c3ccccc3)nnc2n1
InChIInChI=1S/C16H19N5O2S/c1-12-11-13(2)21-15(19-20-16(21)18-12)9-6-10-17-24(22,23)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10H2,1-2H3
InChIKeyQWVGPHVUHWJIOV-UHFFFAOYSA-N
XLogP1.65
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.65
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-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide (CID 42534214) is N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide is Cc1cc(C)n2c(CCCNS(=O)(=O)c3ccccc3)nnc2n1.
What is the InChIKey of N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide?
The InChIKey is QWVGPHVUHWJIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-12-11-13(2)21-15(19-20-16(21)18-12)9-6-10-17-24(22,23)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10H2,1-2H3.
What are the key properties of N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide?
N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide has a molecular weight of 345.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 42534214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).