2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid

C15H16N4O4 — CID 120698888

IUPAC2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2COc3ccccc3C2)nn1
InChIInChI=1S/C15H16N4O4/c20-14(21)8-19-7-12(17-18-19)6-16-15(22)11-5-10-3-1-2-4-13(10)23-9-11/h1-4,7,11H,5-6,8-9H2,(H,16,22)(H,20,21)
InChIKeyMYUVAXMXGLAELG-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.23
Rot. Bonds5

About 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120698888) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120698888
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2COc3ccccc3C2)nn1
InChIInChI=1S/C15H16N4O4/c20-14(21)8-19-7-12(17-18-19)6-16-15(22)11-5-10-3-1-2-4-13(10)23-9-11/h1-4,7,11H,5-6,8-9H2,(H,16,22)(H,20,21)
InChIKeyMYUVAXMXGLAELG-UHFFFAOYSA-N
XLogP0.23
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697858
5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid
CID 122111115
(3S)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279784
(3S)-N-(furan-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275381
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24610601
(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51546919
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72873004
2-[4-[[(2-naphthalen-2-ylcyclopropanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 120698888) is 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2COc3ccccc3C2)nn1.
What is the InChIKey of 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is MYUVAXMXGLAELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14(21)8-19-7-12(17-18-19)6-16-15(22)11-5-10-3-1-2-4-13(10)23-9-11/h1-4,7,11H,5-6,8-9H2,(H,16,22)(H,20,21).
What are the key properties of 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 316.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).