5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole

C13H17N3O2 — CID 119073481

IUPAC5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCOc1nc(-c2ccc(C(C)OC)cc2)nn1C
InChIInChI=1S/C13H17N3O2/c1-9(17-3)10-5-7-11(8-6-10)12-14-13(18-4)16(2)15-12/h5-9H,1-4H3
InChIKeyJNQAAWZAPQSEHG-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.20
Rot. Bonds4

About 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole

5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole (PubChem CID 119073481) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole
PubChem CID119073481
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCOc1nc(-c2ccc(C(C)OC)cc2)nn1C
InChIInChI=1S/C13H17N3O2/c1-9(17-3)10-5-7-11(8-6-10)12-14-13(18-4)16(2)15-12/h5-9H,1-4H3
InChIKeyJNQAAWZAPQSEHG-UHFFFAOYSA-N
XLogP2.20
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{4-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
CID 74250851
2-ethyl-5-[3-[(1S)-1-methoxyethyl]phenyl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 97435440
5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole
CID 126432568
3-(4-Fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole
CID 11666588
1-Methyl-5-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 57598184
1-Ethyl-5-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 57598245
1-Methyl-3-(phenylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 121379983
{4-[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
CID 121496576
Methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol
CID 126669250
5-(2-Fluoro-5-iodo-4-methylphenyl)-1-methyl-3-(phenylmethoxymethyl)-1,2,4-triazole
CID 146380975
[4-[5-(Difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methanol
CID 147348807
[4-[5-(Difluoromethyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]methanol
CID 150254113

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole (CID 119073481) is 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole is COc1nc(-c2ccc(C(C)OC)cc2)nn1C.
What is the InChIKey of 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole?
The InChIKey is JNQAAWZAPQSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17-3)10-5-7-11(8-6-10)12-14-13(18-4)16(2)15-12/h5-9H,1-4H3.
What are the key properties of 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole?
5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole has a molecular weight of 247.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 119073481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).