4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol

C19H13ClN6OS — CID 136600407

IUPAC4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol
SMILES[N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3ccc(O)cc3Cl)n2c1
InChIInChI=1S/C19H13ClN6OS/c20-16-9-13(27)5-7-15(16)19-24-23-18-8-6-14(11-26(18)19)28-17-4-2-1-3-12(17)10-22-25-21/h1-9,11,27H,10H2
InChIKeySYTGPNBYPFMZPV-UHFFFAOYSA-N
MW408.87 g/mol
LogP5.72
Rot. Bonds5

About 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol

4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol (PubChem CID 136600407) has the molecular formula C19H13ClN6OS and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol.

Molecular Properties

Compound Name4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol
PubChem CID136600407
Molecular FormulaC19H13ClN6OS
Molecular Weight408.87 g/mol
Exact Mass408.06
IUPAC Name4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol
SMILES[N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3ccc(O)cc3Cl)n2c1
InChIInChI=1S/C19H13ClN6OS/c20-16-9-13(27)5-7-15(16)19-24-23-18-8-6-14(11-26(18)19)28-17-4-2-1-3-12(17)10-22-25-21/h1-9,11,27H,10H2
InChIKeySYTGPNBYPFMZPV-UHFFFAOYSA-N
XLogP5.72
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol?
The IUPAC name of 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol (CID 136600407) is 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol.
What is the SMILES notation for 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol?
The canonical SMILES for 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol is [N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3ccc(O)cc3Cl)n2c1.
What is the InChIKey of 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol?
The InChIKey is SYTGPNBYPFMZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6OS/c20-16-9-13(27)5-7-15(16)19-24-23-18-8-6-14(11-26(18)19)28-17-4-2-1-3-12(17)10-22-25-21/h1-9,11,27H,10H2.
What are the key properties of 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol?
4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol has a molecular weight of 408.87 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-chlorophenol is sourced from PubChem (CID 136600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).