[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

C12H16N4O — CID 82475276

IUPAC[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cc2nc(CN)n[nH]2)cc1C
InChIInChI=1S/C12H16N4O/c1-8-5-9(3-4-10(8)17-2)6-11-14-12(7-13)16-15-11/h3-5H,6-7,13H2,1-2H3,(H,14,15,16)
InChIKeyRYVWFWKBPJSSOK-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.17
Rot. Bonds4

About [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 82475276) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID82475276
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cc2nc(CN)n[nH]2)cc1C
InChIInChI=1S/C12H16N4O/c1-8-5-9(3-4-10(8)17-2)6-11-14-12(7-13)16-15-11/h3-5H,6-7,13H2,1-2H3,(H,14,15,16)
InChIKeyRYVWFWKBPJSSOK-UHFFFAOYSA-N
XLogP1.17
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82481641
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
CID 82478547
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
CID 131949463
1-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]benzene
CID 146175274
2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 82475276) is [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is COc1ccc(Cc2nc(CN)n[nH]2)cc1C.
What is the InChIKey of [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RYVWFWKBPJSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-5-9(3-4-10(8)17-2)6-11-14-12(7-13)16-15-11/h3-5H,6-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82475276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).