2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

C23H17ClN6O5 — CID 154925332

IUPAC2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3cccnc3-n3cnc(Cl)n3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C23H17ClN6O5/c1-11-8-15(32)19(33)20(35-11)18-17(12-5-6-14(31)16(9-12)34-2)27-21(28-18)13-4-3-7-25-22(13)30-10-26-23(24)29-30/h3-10,31,33H,1-2H3,(H,27,28)
InChIKeyXIFZGJOIPHFDJW-UHFFFAOYSA-N
MW492.88 g/mol
LogP3.72
Rot. Bonds5

About 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 154925332) has the molecular formula C23H17ClN6O5 and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
PubChem CID154925332
Molecular FormulaC23H17ClN6O5
Molecular Weight492.88 g/mol
Exact Mass492.09
IUPAC Name2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3cccnc3-n3cnc(Cl)n3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C23H17ClN6O5/c1-11-8-15(32)19(33)20(35-11)18-17(12-5-6-14(31)16(9-12)34-2)27-21(28-18)13-4-3-7-25-22(13)30-10-26-23(24)29-30/h3-10,31,33H,1-2H3,(H,27,28)
InChIKeyXIFZGJOIPHFDJW-UHFFFAOYSA-N
XLogP3.72
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one with MolForge

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Related Compounds

3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925357
methyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
CID 154925443
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925280
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
CID 154925480
2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925301
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-4-carboxylic acid
CID 154925328
2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925273
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 154925303
2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 134716948

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (CID 154925332) is 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is COc1cc(-c2nc(-c3cccnc3-n3cnc(Cl)n3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is XIFZGJOIPHFDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O5/c1-11-8-15(32)19(33)20(35-11)18-17(12-5-6-14(31)16(9-12)34-2)27-21(28-18)13-4-3-7-25-22(13)30-10-26-23(24)29-30/h3-10,31,33H,1-2H3,(H,27,28).
What are the key properties of 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 492.88 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 154925332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).