N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C16H13F2N5O2S — CID 53158235

IUPACN-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCc1nnc2ccc(S(=O)(=O)N(CC#N)c3cc(F)cc(F)c3)cn12
InChIInChI=1S/C16H13F2N5O2S/c1-2-15-20-21-16-4-3-14(10-22(15)16)26(24,25)23(6-5-19)13-8-11(17)7-12(18)9-13/h3-4,7-10H,2,6H2,1H3
InChIKeyDCHYCBKUZRIOFU-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.29
Rot. Bonds5

About N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 53158235) has the molecular formula C16H13F2N5O2S and a molecular weight of 377.38 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID53158235
Molecular FormulaC16H13F2N5O2S
Molecular Weight377.38 g/mol
Exact Mass377.08
IUPAC NameN-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCc1nnc2ccc(S(=O)(=O)N(CC#N)c3cc(F)cc(F)c3)cn12
InChIInChI=1S/C16H13F2N5O2S/c1-2-15-20-21-16-4-3-14(10-22(15)16)26(24,25)23(6-5-19)13-8-11(17)7-12(18)9-13/h3-4,7-10H,2,6H2,1H3
InChIKeyDCHYCBKUZRIOFU-UHFFFAOYSA-N
XLogP2.29
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.29
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-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 53158235) is N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCc1nnc2ccc(S(=O)(=O)N(CC#N)c3cc(F)cc(F)c3)cn12.
What is the InChIKey of N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is DCHYCBKUZRIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2S/c1-2-15-20-21-16-4-3-14(10-22(15)16)26(24,25)23(6-5-19)13-8-11(17)7-12(18)9-13/h3-4,7-10H,2,6H2,1H3.
What are the key properties of N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 377.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 53158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).