3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide

C12H9Cl2N5O3S — CID 167775179

IUPAC3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc2ncccn2n1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N5O3S/c13-7-4-8(14)11(20)9(5-7)23(21,22)16-6-10-17-12-15-2-1-3-19(12)18-10/h1-5,16,20H,6H2
InChIKeyLLFOHQRLGVJZKH-UHFFFAOYSA-N
MW374.21 g/mol
LogP1.62
Rot. Bonds4

About 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide

3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide (PubChem CID 167775179) has the molecular formula C12H9Cl2N5O3S and a molecular weight of 374.21 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
PubChem CID167775179
Molecular FormulaC12H9Cl2N5O3S
Molecular Weight374.21 g/mol
Exact Mass372.98
IUPAC Name3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc2ncccn2n1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N5O3S/c13-7-4-8(14)11(20)9(5-7)23(21,22)16-6-10-17-12-15-2-1-3-19(12)18-10/h1-5,16,20H,6H2
InChIKeyLLFOHQRLGVJZKH-UHFFFAOYSA-N
XLogP1.62
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3867018
2-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 100674993
3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
CID 166255880
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 42961273
3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate
CID 75513607
3,5-dichloro-N-(2-fluoro-6-pyrazol-1-ylphenyl)-2-hydroxybenzenesulfonamide
CID 146600944
N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 23795774
3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide
CID 167781695
2-tert-butyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 71993039
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
CID 74228383
3-amino-5-chloro-2-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 114379607

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide (CID 167775179) is 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1nc2ncccn2n1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is LLFOHQRLGVJZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O3S/c13-7-4-8(14)11(20)9(5-7)23(21,22)16-6-10-17-12-15-2-1-3-19(12)18-10/h1-5,16,20H,6H2.
What are the key properties of 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 374.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-hydroxy-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 167775179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).