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

C15H16N4O3 — CID 120697970

IUPAC2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2cccc3c2CCC3)nn1
InChIInChI=1S/C15H16N4O3/c20-14(21)9-19-8-11(17-18-19)7-16-15(22)13-6-2-4-10-3-1-5-12(10)13/h2,4,6,8H,1,3,5,7,9H2,(H,16,22)(H,20,21)
InChIKeyPLVCKBYBMKACJQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.78
Rot. Bonds5

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

2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120697970) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120697970
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2cccc3c2CCC3)nn1
InChIInChI=1S/C15H16N4O3/c20-14(21)9-19-8-11(17-18-19)7-16-15(22)13-6-2-4-10-3-1-5-12(10)13/h2,4,6,8H,1,3,5,7,9H2,(H,16,22)(H,20,21)
InChIKeyPLVCKBYBMKACJQ-UHFFFAOYSA-N
XLogP0.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697858
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[[(1-phenylcyclobutanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698595
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698364
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 120697970) is 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2cccc3c2CCC3)nn1.
What is the InChIKey of 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is PLVCKBYBMKACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(21)9-19-8-11(17-18-19)7-16-15(22)13-6-2-4-10-3-1-5-12(10)13/h2,4,6,8H,1,3,5,7,9H2,(H,16,22)(H,20,21).
What are the key properties of 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 300.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).