2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole

C32H29N5O — CID 176637550

IUPAC2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole
SMILESCc1nc(-c2cccc(Oc3cccc(N4CN(C)C(c5ccccc5)=N4)c3)c2)n(C)c1-c1ccccc1
InChIInChI=1S/C32H29N5O/c1-23-30(24-12-6-4-7-13-24)36(3)31(33-23)26-16-10-18-28(20-26)38-29-19-11-17-27(21-29)37-22-35(2)32(34-37)25-14-8-5-9-15-25/h4-21H,22H2,1-3H3
InChIKeyBKWPLZSNDPABHU-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.93
Rot. Bonds6

About 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole

2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole (PubChem CID 176637550) has the molecular formula C32H29N5O and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole
PubChem CID176637550
Molecular FormulaC32H29N5O
Molecular Weight499.62 g/mol
Exact Mass499.24
IUPAC Name2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole
SMILESCc1nc(-c2cccc(Oc3cccc(N4CN(C)C(c5ccccc5)=N4)c3)c2)n(C)c1-c1ccccc1
InChIInChI=1S/C32H29N5O/c1-23-30(24-12-6-4-7-13-24)36(3)31(33-23)26-16-10-18-28(20-26)38-29-19-11-17-27(21-29)37-22-35(2)32(34-37)25-14-8-5-9-15-25/h4-21H,22H2,1-3H3
InChIKeyBKWPLZSNDPABHU-UHFFFAOYSA-N
XLogP6.93
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole
CID 140928852
1-methyl-2-[3-[3-(4-phenyl-2-pyridinyl)phenoxy]phenyl]benzimidazole
CID 162138399
1-methyl-3-[3-(3-phenoxyphenyl)phenyl]benzene
CID 134391841
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841
3,5-dimethyl-1-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]-4-phenylpyrazole
CID 140729613
5,10-dipyridin-2-yl-2,7-bis[3-(1,4,5-trimethylimidazol-2-yl)phenoxy]indolo[3,2-b]indole
CID 154592375
4-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-5-pyridin-3-yl-1,3-thiazole
CID 140765089
3-[3-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]imidazol-4-yl]pyridine
CID 140730853
4-phenyl-2-[3-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]phenyl]pyridine
CID 168763339
1-methyl-2-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]-4,5-diphenylimidazole
CID 102256803
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
5-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]oxatriazole
CID 140730884

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole?
The IUPAC name of 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole (CID 176637550) is 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole?
The canonical SMILES for 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole is Cc1nc(-c2cccc(Oc3cccc(N4CN(C)C(c5ccccc5)=N4)c3)c2)n(C)c1-c1ccccc1.
What is the InChIKey of 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole?
The InChIKey is BKWPLZSNDPABHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O/c1-23-30(24-12-6-4-7-13-24)36(3)31(33-23)26-16-10-18-28(20-26)38-29-19-11-17-27(21-29)37-22-35(2)32(34-37)25-14-8-5-9-15-25/h4-21H,22H2,1-3H3.
What are the key properties of 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole?
2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole has a molecular weight of 499.62 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole is sourced from PubChem (CID 176637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).