N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide

C18H26N4O3S — CID 55914929

IUPACN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C18H26N4O3S/c1-2-6-15-8-10-16(11-9-15)26(24,25)19-12-5-14-22-18(23)21-13-4-3-7-17(21)20-22/h8-11,19H,2-7,12-14H2,1H3
InChIKeyKXMRKKORQKMSAU-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.70
Rot. Bonds8

About N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide (PubChem CID 55914929) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide
PubChem CID55914929
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C18H26N4O3S/c1-2-6-15-8-10-16(11-9-15)26(24,25)19-12-5-14-22-18(23)21-13-4-3-7-17(21)20-22/h8-11,19H,2-7,12-14H2,1H3
InChIKeyKXMRKKORQKMSAU-UHFFFAOYSA-N
XLogP1.70
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.70
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

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55766382
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
CID 55766600
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 55766803
2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936827
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55859740
N-(3-aminopropyl)-4-propylbenzenesulfonamide
CID 43605819
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
3-(4-methylphenyl)sulfonyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55967955
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
2-[3-(propylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157836
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 47812603

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide (CID 55914929) is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)cc1.
What is the InChIKey of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide?
The InChIKey is KXMRKKORQKMSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-2-6-15-8-10-16(11-9-15)26(24,25)19-12-5-14-22-18(23)21-13-4-3-7-17(21)20-22/h8-11,19H,2-7,12-14H2,1H3.
What are the key properties of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide?
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 55914929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).