1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine

C13H16N4O — CID 65404677

IUPAC1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H16N4O/c1-8(14)12-15-13(17-16-12)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7,14H2,1H3,(H,15,16,17)
InChIKeyKIYZYLUJNRNAGJ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.74
Rot. Bonds2

About 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 65404677) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID65404677
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H16N4O/c1-8(14)12-15-13(17-16-12)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7,14H2,1H3,(H,15,16,17)
InChIKeyKIYZYLUJNRNAGJ-UHFFFAOYSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazole
CID 55227631
5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole
CID 63708320
(1S)-1-[2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431983
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 63710487
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 65408494
2-(3,4-dihydro-2H-chromen-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476665
3-(3,4-dihydro-2H-chromen-4-yl)-2H-1,2,4-oxadiazole-5-thione
CID 65405652
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 65407342
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
[2-(3,4-dihydro-2H-chromen-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 114361553
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 65404677) is 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(C2CCOc3ccccc32)n1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is KIYZYLUJNRNAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8(14)12-15-13(17-16-12)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 244.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 65404677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).