N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine

C12H15N6O3P — CID 4919109

IUPACN-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine
SMILESCCOP(=O)(Nc1nn2nnnc2c2ccccc12)OCC
InChIInChI=1S/C12H15N6O3P/c1-3-20-22(19,21-4-2)15-11-9-7-5-6-8-10(9)12-13-16-17-18(12)14-11/h5-8H,3-4H2,1-2H3,(H,14,15,19)
InChIKeyLMFXNKXZNIJNIX-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.27
Rot. Bonds6

About N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine

N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine (PubChem CID 4919109) has the molecular formula C12H15N6O3P and a molecular weight of 322.27 g/mol. Its IUPAC name is N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine
PubChem CID4919109
Molecular FormulaC12H15N6O3P
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC NameN-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine
SMILESCCOP(=O)(Nc1nn2nnnc2c2ccccc12)OCC
InChIInChI=1S/C12H15N6O3P/c1-3-20-22(19,21-4-2)15-11-9-7-5-6-8-10(9)12-13-16-17-18(12)14-11/h5-8H,3-4H2,1-2H3,(H,14,15,19)
InChIKeyLMFXNKXZNIJNIX-UHFFFAOYSA-N
XLogP2.27
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine?
The IUPAC name of N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine (CID 4919109) is N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine.
What is the SMILES notation for N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine?
The canonical SMILES for N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine is CCOP(=O)(Nc1nn2nnnc2c2ccccc12)OCC.
What is the InChIKey of N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine?
The InChIKey is LMFXNKXZNIJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N6O3P/c1-3-20-22(19,21-4-2)15-11-9-7-5-6-8-10(9)12-13-16-17-18(12)14-11/h5-8H,3-4H2,1-2H3,(H,14,15,19).
What are the key properties of N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine?
N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine has a molecular weight of 322.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryltetrazolo[5,1-a]phthalazin-6-amine is sourced from PubChem (CID 4919109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).