N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

C16H14ClN5O2S — CID 53153436

IUPACN-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cccn12
InChIInChI=1S/C16H14ClN5O2S/c1-2-15-19-20-16-14(4-3-10-21(15)16)25(23,24)22(11-9-18)13-7-5-12(17)6-8-13/h3-8,10H,2,11H2,1H3
InChIKeyOPXGTJUNEYOCHG-UHFFFAOYSA-N
MW375.84 g/mol
LogP2.66
Rot. Bonds5

About N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (PubChem CID 53153436) has the molecular formula C16H14ClN5O2S and a molecular weight of 375.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
PubChem CID53153436
Molecular FormulaC16H14ClN5O2S
Molecular Weight375.84 g/mol
Exact Mass375.06
IUPAC NameN-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cccn12
InChIInChI=1S/C16H14ClN5O2S/c1-2-15-19-20-16-14(4-3-10-21(15)16)25(23,24)22(11-9-18)13-7-5-12(17)6-8-13/h3-8,10H,2,11H2,1H3
InChIKeyOPXGTJUNEYOCHG-UHFFFAOYSA-N
XLogP2.66
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (CID 53153436) is N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is CCc1nnc2c(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cccn12.
What is the InChIKey of N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The InChIKey is OPXGTJUNEYOCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S/c1-2-15-19-20-16-14(4-3-10-21(15)16)25(23,24)22(11-9-18)13-7-5-12(17)6-8-13/h3-8,10H,2,11H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
N-(4-chlorophenyl)-N-(cyanomethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide has a molecular weight of 375.84 g/mol, XLogP of 2.66, 5 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-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is sourced from PubChem (CID 53153436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).