3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine

C14H16N4O — CID 83135199

IUPAC3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2ncnn2C)ccc1C#CCN
InChIInChI=1S/C14H16N4O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9,15H2,1-2H3
InChIKeyVKHRLJXAAMZSTN-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.01
Rot. Bonds3

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

3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 83135199) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID83135199
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2ncnn2C)ccc1C#CCN
InChIInChI=1S/C14H16N4O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9,15H2,1-2H3
InChIKeyVKHRLJXAAMZSTN-UHFFFAOYSA-N
XLogP1.01
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine (CID 83135199) is 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine is Cc1cc(OCc2ncnn2C)ccc1C#CCN.
What is the InChIKey of 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is VKHRLJXAAMZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9,15H2,1-2H3.
What are the key properties of 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine?
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 256.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 83135199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).