[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol

C12H15N3O3 — CID 79601139

IUPAC[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESCOc1ccc(Cc2nc(CO)n[nH]2)cc1OC
InChIInChI=1S/C12H15N3O3/c1-17-9-4-3-8(5-10(9)18-2)6-11-13-12(7-16)15-14-11/h3-5,16H,6-7H2,1-2H3,(H,13,14,15)
InChIKeyJTNQWUODKYJAKO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.90
Rot. Bonds5

About [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol

[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol (PubChem CID 79601139) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
PubChem CID79601139
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESCOc1ccc(Cc2nc(CO)n[nH]2)cc1OC
InChIInChI=1S/C12H15N3O3/c1-17-9-4-3-8(5-10(9)18-2)6-11-13-12(7-16)15-14-11/h3-5,16H,6-7H2,1-2H3,(H,13,14,15)
InChIKeyJTNQWUODKYJAKO-UHFFFAOYSA-N
XLogP0.90
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595
1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
CID 131949463
[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600627
(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516218
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]methanol
CID 79600717
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
CID 82478547

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol (CID 79601139) is [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol is COc1ccc(Cc2nc(CO)n[nH]2)cc1OC.
What is the InChIKey of [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol?
The InChIKey is JTNQWUODKYJAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-17-9-4-3-8(5-10(9)18-2)6-11-13-12(7-16)15-14-11/h3-5,16H,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol?
[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol has a molecular weight of 249.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 79601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).