N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C15H12ClN5O2S — CID 53158252

IUPACN-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cn12
InChIInChI=1S/C15H12ClN5O2S/c1-11-18-19-15-7-6-14(10-20(11)15)24(22,23)21(9-8-17)13-4-2-12(16)3-5-13/h2-7,10H,9H2,1H3
InChIKeyUGHPFRUDDJBDJT-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.41
Rot. Bonds4

About N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 53158252) has the molecular formula C15H12ClN5O2S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID53158252
Molecular FormulaC15H12ClN5O2S
Molecular Weight361.81 g/mol
Exact Mass361.04
IUPAC NameN-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cn12
InChIInChI=1S/C15H12ClN5O2S/c1-11-18-19-15-7-6-14(10-20(11)15)24(22,23)21(9-8-17)13-4-2-12(16)3-5-13/h2-7,10H,9H2,1H3
InChIKeyUGHPFRUDDJBDJT-UHFFFAOYSA-N
XLogP2.41
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 53158204
N-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 53158254
N-(4-ethoxyphenyl)-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 53158136
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 53158107
N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
CID 53153436
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
CID 53158166
ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
CID 53158152
N-(cyanomethyl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 53158171
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
N-(cyanomethyl)-N-(3,4-dichlorophenyl)methanesulfonamide
CID 20524760
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-[(2,4-dichlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3597205

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 53158252) is N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is Cc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cn12.
What is the InChIKey of N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is UGHPFRUDDJBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2S/c1-11-18-19-15-7-6-14(10-20(11)15)24(22,23)21(9-8-17)13-4-2-12(16)3-5-13/h2-7,10H,9H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 361.81 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(cyanomethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 53158252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).