2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride

C16H18ClN5O3 — CID 135261907

IUPAC2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)nn1.Cl
InChIInChI=1S/C16H17N5O3.ClH/c1-20(2)16(23)9-21-8-13(18-19-21)10-3-4-15-12(5-10)14(22)6-11(7-17)24-15;/h3-6,8H,7,9,17H2,1-2H3;1H
InChIKeyBHAQDGZRAWUNQT-UHFFFAOYSA-N
MW363.81 g/mol
LogP1.02
Rot. Bonds4

About 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride

2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride (PubChem CID 135261907) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride
PubChem CID135261907
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)nn1.Cl
InChIInChI=1S/C16H17N5O3.ClH/c1-20(2)16(23)9-21-8-13(18-19-21)10-3-4-15-12(5-10)14(22)6-11(7-17)24-15;/h3-6,8H,7,9,17H2,1-2H3;1H
InChIKeyBHAQDGZRAWUNQT-UHFFFAOYSA-N
XLogP1.02
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride (CID 135261907) is 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride is CN(C)C(=O)Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)nn1.Cl.
What is the InChIKey of 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is BHAQDGZRAWUNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3.ClH/c1-20(2)16(23)9-21-8-13(18-19-21)10-3-4-15-12(5-10)14(22)6-11(7-17)24-15;/h3-6,8H,7,9,17H2,1-2H3;1H.
What are the key properties of 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride?
2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 363.81 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 135261907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).