2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride

C14H15ClN4O3 — CID 126484770

IUPAC2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride
SMILESCl.NCc1cc(=O)c2cc(-c3cn(CCO)nn3)ccc2o1
InChIInChI=1S/C14H14N4O3.ClH/c15-7-10-6-13(20)11-5-9(1-2-14(11)21-10)12-8-18(3-4-19)17-16-12;/h1-2,5-6,8,19H,3-4,7,15H2;1H
InChIKeyCDCOVKXOEYTPED-UHFFFAOYSA-N
MW322.75 g/mol
LogP0.92
Rot. Bonds4

About 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride

2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride (PubChem CID 126484770) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride
PubChem CID126484770
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride
SMILESCl.NCc1cc(=O)c2cc(-c3cn(CCO)nn3)ccc2o1
InChIInChI=1S/C14H14N4O3.ClH/c15-7-10-6-13(20)11-5-9(1-2-14(11)21-10)12-8-18(3-4-19)17-16-12;/h1-2,5-6,8,19H,3-4,7,15H2;1H
InChIKeyCDCOVKXOEYTPED-UHFFFAOYSA-N
XLogP0.92
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
4-(benzyloxy)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
CID 164614619
2-(Aminomethyl)-6-(1-methyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484731
2-(Aminomethyl)-6-(1-phenyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484749
2-(Aminomethyl)-6-(1-benzyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484796
2-(Aminomethyl)-7-(1-phenyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484814
2-(Aminomethyl)-7-(1-methyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484825
2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 135261907
N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
N-ethyl-3-(1-methyltriazol-4-yl)-4-(oxan-4-ylmethoxy)benzamide
CID 164610163
N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1R)-1-phenylethoxy]benzamide
CID 164618897
N-ethyl-3-(1-methyltriazol-4-yl)-4-(2-phenylethoxy)benzamide
CID 164623521

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride (CID 126484770) is 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride is Cl.NCc1cc(=O)c2cc(-c3cn(CCO)nn3)ccc2o1.
What is the InChIKey of 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride?
The InChIKey is CDCOVKXOEYTPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.ClH/c15-7-10-6-13(20)11-5-9(1-2-14(11)21-10)12-8-18(3-4-19)17-16-12;/h1-2,5-6,8,19H,3-4,7,15H2;1H.
What are the key properties of 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride?
2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride has a molecular weight of 322.75 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[1-(2-hydroxyethyl)triazol-4-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 126484770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).