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

C31H22ClN6O4PS — CID 91131292

IUPAC[3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate
SMILES[N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3cc(OP(=O)(Oc4ccccc4)Oc4ccccc4)ccc3Cl)n2c1
InChIInChI=1S/C31H22ClN6O4PS/c32-28-17-15-25(42-43(39,40-23-10-3-1-4-11-23)41-24-12-5-2-6-13-24)19-27(28)31-36-35-30-18-16-26(21-38(30)31)44-29-14-8-7-9-22(29)20-34-37-33/h1-19,21H,20H2
InChIKeyLBKYVKFQYOBRLR-UHFFFAOYSA-N
MW641.05 g/mol
LogP9.66
Rot. Bonds11

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

[3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate (PubChem CID 91131292) has the molecular formula C31H22ClN6O4PS and a molecular weight of 641.05 g/mol. Its IUPAC name is [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate.

Molecular Properties

Compound Name[3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate
PubChem CID91131292
Molecular FormulaC31H22ClN6O4PS
Molecular Weight641.05 g/mol
Exact Mass640.08
IUPAC Name[3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate
SMILES[N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3cc(OP(=O)(Oc4ccccc4)Oc4ccccc4)ccc3Cl)n2c1
InChIInChI=1S/C31H22ClN6O4PS/c32-28-17-15-25(42-43(39,40-23-10-3-1-4-11-23)41-24-12-5-2-6-13-24)19-27(28)31-36-35-30-18-16-26(21-38(30)31)44-29-14-8-7-9-22(29)20-34-37-33/h1-19,21H,20H2
InChIKeyLBKYVKFQYOBRLR-UHFFFAOYSA-N
XLogP9.66
TPSA123.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.05
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate?
The IUPAC name of [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate (CID 91131292) is [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate.
What is the SMILES notation for [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate?
The canonical SMILES for [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate is [N-]=[N+]=NCc1ccccc1Sc1ccc2nnc(-c3cc(OP(=O)(Oc4ccccc4)Oc4ccccc4)ccc3Cl)n2c1.
What is the InChIKey of [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate?
The InChIKey is LBKYVKFQYOBRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN6O4PS/c32-28-17-15-25(42-43(39,40-23-10-3-1-4-11-23)41-24-12-5-2-6-13-24)19-27(28)31-36-35-30-18-16-26(21-38(30)31)44-29-14-8-7-9-22(29)20-34-37-33/h1-19,21H,20H2.
What are the key properties of [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate?
[3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate has a molecular weight of 641.05 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[2-(azidomethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-chlorophenyl] diphenyl phosphate is sourced from PubChem (CID 91131292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).