1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole

C9H18N3O3P — CID 57173650

IUPAC1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole
SMILESCCOP(=O)(CC)OCCCn1cncn1
InChIInChI=1S/C9H18N3O3P/c1-3-14-16(13,4-2)15-7-5-6-12-9-10-8-11-12/h8-9H,3-7H2,1-2H3
InChIKeyXYHJZVNABCGMIS-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.93
Rot. Bonds8

About 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole

1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole (PubChem CID 57173650) has the molecular formula C9H18N3O3P and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole
PubChem CID57173650
Molecular FormulaC9H18N3O3P
Molecular Weight247.23 g/mol
Exact Mass247.11
IUPAC Name1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole
SMILESCCOP(=O)(CC)OCCCn1cncn1
InChIInChI=1S/C9H18N3O3P/c1-3-14-16(13,4-2)15-7-5-6-12-9-10-8-11-12/h8-9H,3-7H2,1-2H3
InChIKeyXYHJZVNABCGMIS-UHFFFAOYSA-N
XLogP1.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole?
The IUPAC name of 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole (CID 57173650) is 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole is CCOP(=O)(CC)OCCCn1cncn1.
What is the InChIKey of 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole?
The InChIKey is XYHJZVNABCGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3O3P/c1-3-14-16(13,4-2)15-7-5-6-12-9-10-8-11-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole?
1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole has a molecular weight of 247.23 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethoxy(ethyl)phosphoryl]oxypropyl]-1,2,4-triazole is sourced from PubChem (CID 57173650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).