[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate

C18H18N3O6P — CID 143764278

IUPAC[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate
SMILESC/C=C\c1cc(-n2c(-c3ccc(OP(=O)(O)O)cc3O)n[nH]c2=O)ccc1C
InChIInChI=1S/C18H18N3O6P/c1-3-4-12-9-13(6-5-11(12)2)21-17(19-20-18(21)23)15-8-7-14(10-16(15)22)27-28(24,25)26/h3-10,22H,1-2H3,(H,20,23)(H2,24,25,26)/b4-3-
InChIKeyVEEKPNFBDGJFDJ-ARJAWSKDSA-N
MW403.33 g/mol
LogP2.75
Rot. Bonds5

About [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate

[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate (PubChem CID 143764278) has the molecular formula C18H18N3O6P and a molecular weight of 403.33 g/mol. Its IUPAC name is [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate
PubChem CID143764278
Molecular FormulaC18H18N3O6P
Molecular Weight403.33 g/mol
Exact Mass403.09
IUPAC Name[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate
SMILESC/C=C\c1cc(-n2c(-c3ccc(OP(=O)(O)O)cc3O)n[nH]c2=O)ccc1C
InChIInChI=1S/C18H18N3O6P/c1-3-4-12-9-13(6-5-11(12)2)21-17(19-20-18(21)23)15-8-7-14(10-16(15)22)27-28(24,25)26/h3-10,22H,1-2H3,(H,20,23)(H2,24,25,26)/b4-3-
InChIKeyVEEKPNFBDGJFDJ-ARJAWSKDSA-N
XLogP2.75
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate
CID 135949567
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
CID 177345748
4-methyl-3-prop-1-enylphenol
CID 59722537
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 136620813
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
CID 136501843
9-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135680395

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate (CID 143764278) is [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate is C/C=C\c1cc(-n2c(-c3ccc(OP(=O)(O)O)cc3O)n[nH]c2=O)ccc1C.
What is the InChIKey of [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is VEEKPNFBDGJFDJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H18N3O6P/c1-3-4-12-9-13(6-5-11(12)2)21-17(19-20-18(21)23)15-8-7-14(10-16(15)22)27-28(24,25)26/h3-10,22H,1-2H3,(H,20,23)(H2,24,25,26)/b4-3-.
What are the key properties of [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate?
[3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 403.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 143764278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).