[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid

C12H18N4O7P2 — CID 21284785

IUPAC[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESNc1c(CCC(O)(P(=O)(O)O)P(=O)(O)O)nnn1Cc1ccccc1
InChIInChI=1S/C12H18N4O7P2/c13-11-10(6-7-12(17,24(18,19)20)25(21,22)23)14-15-16(11)8-9-4-2-1-3-5-9/h1-5,17H,6-8,13H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyDGIPQPGZVGGJDQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP-0.16
Rot. Bonds7

About [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 21284785) has the molecular formula C12H18N4O7P2 and a molecular weight of 392.25 g/mol. Its IUPAC name is [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID21284785
Molecular FormulaC12H18N4O7P2
Molecular Weight392.25 g/mol
Exact Mass392.07
IUPAC Name[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESNc1c(CCC(O)(P(=O)(O)O)P(=O)(O)O)nnn1Cc1ccccc1
InChIInChI=1S/C12H18N4O7P2/c13-11-10(6-7-12(17,24(18,19)20)25(21,22)23)14-15-16(11)8-9-4-2-1-3-5-9/h1-5,17H,6-8,13H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyDGIPQPGZVGGJDQ-UHFFFAOYSA-N
XLogP-0.16
TPSA192.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 21284785) is [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid is Nc1c(CCC(O)(P(=O)(O)O)P(=O)(O)O)nnn1Cc1ccccc1.
What is the InChIKey of [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is DGIPQPGZVGGJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7P2/c13-11-10(6-7-12(17,24(18,19)20)25(21,22)23)14-15-16(11)8-9-4-2-1-3-5-9/h1-5,17H,6-8,13H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 392.25 g/mol, XLogP of -0.16, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21284785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).