3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one

C35H38N5O6P — CID 58385256

IUPAC3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(OCc2ccccc2)cc1OP(C)(=O)OCc1ccccc1
InChIInChI=1S/C35H38N5O6P/c1-25(2)29-20-30(34-37-38-35(41)40(34)28-14-15-33(36-22-28)39-16-18-43-19-17-39)31(44-23-26-10-6-4-7-11-26)21-32(29)46-47(3,42)45-24-27-12-8-5-9-13-27/h4-15,20-22,25H,16-19,23-24H2,1-3H3,(H,38,41)
InChIKeyNRZGTYOSBDMKBF-UHFFFAOYSA-N
MW655.69 g/mol
LogP6.58
Rot. Bonds12

About 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one

3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 58385256) has the molecular formula C35H38N5O6P and a molecular weight of 655.69 g/mol. Its IUPAC name is 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID58385256
Molecular FormulaC35H38N5O6P
Molecular Weight655.69 g/mol
Exact Mass655.26
IUPAC Name3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(OCc2ccccc2)cc1OP(C)(=O)OCc1ccccc1
InChIInChI=1S/C35H38N5O6P/c1-25(2)29-20-30(34-37-38-35(41)40(34)28-14-15-33(36-22-28)39-16-18-43-19-17-39)31(44-23-26-10-6-4-7-11-26)21-32(29)46-47(3,42)45-24-27-12-8-5-9-13-27/h4-15,20-22,25H,16-19,23-24H2,1-3H3,(H,38,41)
InChIKeyNRZGTYOSBDMKBF-UHFFFAOYSA-N
XLogP6.58
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one (CID 58385256) is 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(OCc2ccccc2)cc1OP(C)(=O)OCc1ccccc1.
What is the InChIKey of 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NRZGTYOSBDMKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N5O6P/c1-25(2)29-20-30(34-37-38-35(41)40(34)28-14-15-33(36-22-28)39-16-18-43-19-17-39)31(44-23-26-10-6-4-7-11-26)21-32(29)46-47(3,42)45-24-27-12-8-5-9-13-27/h4-15,20-22,25H,16-19,23-24H2,1-3H3,(H,38,41).
What are the key properties of 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 655.69 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58385256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).