1-(diethoxyphosphorylmethyl)-4-phenyltriazole

C13H18N3O3P — CID 86196609

IUPAC1-(diethoxyphosphorylmethyl)-4-phenyltriazole
SMILESCCOP(=O)(Cn1cc(-c2ccccc2)nn1)OCC
InChIInChI=1S/C13H18N3O3P/c1-3-18-20(17,19-4-2)11-16-10-13(14-15-16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeySXOMHDAEADFLHV-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.17
Rot. Bonds7

About 1-(diethoxyphosphorylmethyl)-4-phenyltriazole

1-(diethoxyphosphorylmethyl)-4-phenyltriazole (PubChem CID 86196609) has the molecular formula C13H18N3O3P and a molecular weight of 295.28 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-phenyltriazole
PubChem CID86196609
Molecular FormulaC13H18N3O3P
Molecular Weight295.28 g/mol
Exact Mass295.11
IUPAC Name1-(diethoxyphosphorylmethyl)-4-phenyltriazole
SMILESCCOP(=O)(Cn1cc(-c2ccccc2)nn1)OCC
InChIInChI=1S/C13H18N3O3P/c1-3-18-20(17,19-4-2)11-16-10-13(14-15-16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeySXOMHDAEADFLHV-UHFFFAOYSA-N
XLogP3.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
CID 14966800
1-(2-methoxyethyl)-4-phenyltriazole
CID 50852603
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
2-methoxyethyl-[(4-phenyltriazol-1-yl)methyl]carbamic acid
CID 71431628
2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
CID 137350411
5-methoxy-N-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-carboxamide
CID 146152132
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
CID 118906956
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
1-methyl-4-phenyltriazole
CID 11309663
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-phenyltriazole?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-phenyltriazole (CID 86196609) is 1-(diethoxyphosphorylmethyl)-4-phenyltriazole.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-phenyltriazole?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-phenyltriazole is CCOP(=O)(Cn1cc(-c2ccccc2)nn1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-phenyltriazole?
The InChIKey is SXOMHDAEADFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O3P/c1-3-18-20(17,19-4-2)11-16-10-13(14-15-16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-phenyltriazole?
1-(diethoxyphosphorylmethyl)-4-phenyltriazole has a molecular weight of 295.28 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-phenyltriazole is sourced from PubChem (CID 86196609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).