N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide

C15H19N7O2S — CID 134703071

IUPACN-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2cc3nncn3c(N)n2)cc1
InChIInChI=1S/C15H19N7O2S/c1-11-3-5-12(6-4-11)25(23,24)19-8-2-7-17-13-9-14-21-18-10-22(14)15(16)20-13/h3-6,9-10,17,19H,2,7-8H2,1H3,(H2,16,20)
InChIKeyFCRQVQHSUQGQDL-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.80
Rot. Bonds7

About N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide

N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 134703071) has the molecular formula C15H19N7O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide
PubChem CID134703071
Molecular FormulaC15H19N7O2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC NameN-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2cc3nncn3c(N)n2)cc1
InChIInChI=1S/C15H19N7O2S/c1-11-3-5-12(6-4-11)25(23,24)19-8-2-7-17-13-9-14-21-18-10-22(14)15(16)20-13/h3-6,9-10,17,19H,2,7-8H2,1H3,(H2,16,20)
InChIKeyFCRQVQHSUQGQDL-UHFFFAOYSA-N
XLogP0.80
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
CID 118636875
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide
CID 134699084
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
CID 133489213
4-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207260
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 11702689
4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide
CID 24858475
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 127266249
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide (CID 134703071) is N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2cc3nncn3c(N)n2)cc1.
What is the InChIKey of N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is FCRQVQHSUQGQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2S/c1-11-3-5-12(6-4-11)25(23,24)19-8-2-7-17-13-9-14-21-18-10-22(14)15(16)20-13/h3-6,9-10,17,19H,2,7-8H2,1H3,(H2,16,20).
What are the key properties of N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 361.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134703071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).