3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile

C27H25N6O3P — CID 10673321

IUPAC3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(CC#Cc1ccccc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H25N6O3P/c28-20-11-21-33-27(30-31-32-33)26(19-10-14-23-12-4-1-5-13-23)29-22-37(34,35-24-15-6-2-7-16-24)36-25-17-8-3-9-18-25/h1-9,12-13,15-18,26,29H,11,19,21-22H2
InChIKeyOYKFTKDFYIFXKE-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.97
Rot. Bonds11

About 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile

3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile (PubChem CID 10673321) has the molecular formula C27H25N6O3P and a molecular weight of 512.51 g/mol. Its IUPAC name is 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
PubChem CID10673321
Molecular FormulaC27H25N6O3P
Molecular Weight512.51 g/mol
Exact Mass512.17
IUPAC Name3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(CC#Cc1ccccc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H25N6O3P/c28-20-11-21-33-27(30-31-32-33)26(19-10-14-23-12-4-1-5-13-23)29-22-37(34,35-24-15-6-2-7-16-24)36-25-17-8-3-9-18-25/h1-9,12-13,15-18,26,29H,11,19,21-22H2
InChIKeyOYKFTKDFYIFXKE-UHFFFAOYSA-N
XLogP4.97
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile (CID 10673321) is 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile is N#CCCn1nnnc1C(CC#Cc1ccccc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The InChIKey is OYKFTKDFYIFXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N6O3P/c28-20-11-21-33-27(30-31-32-33)26(19-10-14-23-12-4-1-5-13-23)29-22-37(34,35-24-15-6-2-7-16-24)36-25-17-8-3-9-18-25/h1-9,12-13,15-18,26,29H,11,19,21-22H2.
What are the key properties of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile has a molecular weight of 512.51 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 10673321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).