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

C16H18N4O3 — CID 120697858

IUPAC2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CCCc3ccccc32)nn1
InChIInChI=1S/C16H18N4O3/c21-15(22)10-20-9-12(18-19-20)8-17-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,9,14H,3,5,7-8,10H2,(H,17,23)(H,21,22)
InChIKeyIHNYLXWLNQUBHJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.10
Rot. Bonds5

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

2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120697858) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120697858
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CCCc3ccccc32)nn1
InChIInChI=1S/C16H18N4O3/c21-15(22)10-20-9-12(18-19-20)8-17-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,9,14H,3,5,7-8,10H2,(H,17,23)(H,21,22)
InChIKeyIHNYLXWLNQUBHJ-UHFFFAOYSA-N
XLogP1.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698888
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[[(1-phenylcyclobutanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698595
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457463
2-[4-[[(2-naphthalen-2-ylcyclopropanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698297
N-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61150664
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55715034
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 77090264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 120697858) is 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2CCCc3ccccc32)nn1.
What is the InChIKey of 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is IHNYLXWLNQUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15(22)10-20-9-12(18-19-20)8-17-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,9,14H,3,5,7-8,10H2,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 314.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).