2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

C26H22N4O2 — CID 21014270

IUPAC2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O2/c1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26/h1-13,15,18H,14,16-17H2,(H,27,28,30)
InChIKeyWOKCYNPXKNVEQH-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.10
Rot. Bonds8

About 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 21014270) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID21014270
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O2/c1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26/h1-13,15,18H,14,16-17H2,(H,27,28,30)
InChIKeyWOKCYNPXKNVEQH-UHFFFAOYSA-N
XLogP5.10
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline with MolForge

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Related Compounds

RG 7152
CID 129968
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine
CID 127047232
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine
CID 127047843
2-{3-[4-(1H-Tetrazol-5-yl)-butoxy]-phenoxymethyl}-quinoline
CID 9820984
2-{3-Methyl-5-[3-(1H-tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline
CID 9885950
2-{3-[3-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 9888538
2-{3-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 9888539
2-{3-[4-(1H-Tetrazol-5-ylmethoxy)-benzyloxy]-phenoxymethyl}-quinoline
CID 10114089
2-{3-[3-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10158417
2-{3-[2-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10158418
2-{3-[4-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10158419
2-{3-[4-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10202522

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 21014270) is 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.
What is the InChIKey of 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is WOKCYNPXKNVEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26/h1-13,15,18H,14,16-17H2,(H,27,28,30).
What are the key properties of 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 422.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 21014270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).