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

C26H22N4O3 — CID 18727391

IUPAC2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc(OCc3ncn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22N4O3/c1-2-7-25-20(4-1)10-11-21(29-25)16-32-24-6-3-5-23(14-24)31-15-19-8-12-22(13-9-19)33-17-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyRZWLBCTVULBNMN-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.09
Rot. Bonds9

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

2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 18727391) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID18727391
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc(OCc3ncn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22N4O3/c1-2-7-25-20(4-1)10-11-21(29-25)16-32-24-6-3-5-23(14-24)31-15-19-8-12-22(13-9-19)33-17-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyRZWLBCTVULBNMN-UHFFFAOYSA-N
XLogP5.09
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

RG 7152
CID 129968
Pyrazole, 16
CID 11567059
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-(2-methoxyethoxy)quinazolin-4-amine
CID 127047354
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (CID 18727391) is 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(OCc2ccc(OCc3ncn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is RZWLBCTVULBNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-7-25-20(4-1)10-11-21(29-25)16-32-24-6-3-5-23(14-24)31-15-19-8-12-22(13-9-19)33-17-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30).
What are the key properties of 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 438.49 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).