2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol

C21H25N3O3 — CID 131920197

IUPAC2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESCc1ccc(OCc2nc(COc3ccccc3)nn2CC(C)(C)O)cc1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-18(12-10-16)27-14-20-22-19(23-24(20)15-21(2,3)25)13-26-17-7-5-4-6-8-17/h4-12,25H,13-15H2,1-3H3
InChIKeyNMKVEXIHFOEKAW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.52
Rot. Bonds8

About 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol

2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 131920197) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID131920197
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESCc1ccc(OCc2nc(COc3ccccc3)nn2CC(C)(C)O)cc1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-18(12-10-16)27-14-20-22-19(23-24(20)15-21(2,3)25)13-26-17-7-5-4-6-8-17/h4-12,25H,13-15H2,1-3H3
InChIKeyNMKVEXIHFOEKAW-UHFFFAOYSA-N
XLogP3.52
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol with MolForge

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Related Compounds

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(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
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[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
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methyl 2-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117258105
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2-[5-(2-morpholin-4-ylpropan-2-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]ethanol
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4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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CID 98017098
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CID 96660424
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol (CID 131920197) is 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol is Cc1ccc(OCc2nc(COc3ccccc3)nn2CC(C)(C)O)cc1.
What is the InChIKey of 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is NMKVEXIHFOEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-9-11-18(12-10-16)27-14-20-22-19(23-24(20)15-21(2,3)25)13-26-17-7-5-4-6-8-17/h4-12,25H,13-15H2,1-3H3.
What are the key properties of 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol?
2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 367.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 131920197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).