3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine

C13H14N4O — CID 107051745

IUPAC3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCn1cc(COc2cccc(C#CCN)c2)nn1
InChIInChI=1S/C13H14N4O/c1-17-9-12(15-16-17)10-18-13-6-2-4-11(8-13)5-3-7-14/h2,4,6,8-9H,7,10,14H2,1H3
InChIKeyPVHLHUJJPUPDGF-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.70
Rot. Bonds3

About 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine

3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 107051745) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID107051745
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCn1cc(COc2cccc(C#CCN)c2)nn1
InChIInChI=1S/C13H14N4O/c1-17-9-12(15-16-17)10-18-13-6-2-4-11(8-13)5-3-7-14/h2,4,6,8-9H,7,10,14H2,1H3
InChIKeyPVHLHUJJPUPDGF-UHFFFAOYSA-N
XLogP0.70
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
[4-[(1-methyltriazol-4-yl)methoxy]phenyl]methanamine
CID 107040773
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
2-methyl-N-[[3-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107041397
2-methyl-4-[(1-methyltriazol-4-yl)methoxy]aniline
CID 107040834
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine (CID 107051745) is 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine is Cn1cc(COc2cccc(C#CCN)c2)nn1.
What is the InChIKey of 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is PVHLHUJJPUPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-9-12(15-16-17)10-18-13-6-2-4-11(8-13)5-3-7-14/h2,4,6,8-9H,7,10,14H2,1H3.
What are the key properties of 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 242.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107051745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).