2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid

C13H12N6O2 — CID 114788647

IUPAC2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncc3ccccc3n2)nn1
InChIInChI=1S/C13H12N6O2/c20-12(21)8-19-7-10(17-18-19)6-15-13-14-5-9-3-1-2-4-11(9)16-13/h1-5,7H,6,8H2,(H,20,21)(H,14,15,16)
InChIKeyMBHAJQNYBGGOKD-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.92
Rot. Bonds5

About 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 114788647) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
PubChem CID114788647
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncc3ccccc3n2)nn1
InChIInChI=1S/C13H12N6O2/c20-12(21)8-19-7-10(17-18-19)6-15-13-14-5-9-3-1-2-4-11(9)16-13/h1-5,7H,6,8H2,(H,20,21)(H,14,15,16)
InChIKeyMBHAJQNYBGGOKD-UHFFFAOYSA-N
XLogP0.92
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[[(6-methoxycarbonylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457844
2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
CID 167778646
2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457853
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843
2-[4-[[(6-ethoxypyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457841
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid (CID 114788647) is 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2ncc3ccccc3n2)nn1.
What is the InChIKey of 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is MBHAJQNYBGGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-12(21)8-19-7-10(17-18-19)6-15-13-14-5-9-3-1-2-4-11(9)16-13/h1-5,7H,6,8H2,(H,20,21)(H,14,15,16).
What are the key properties of 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 284.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 114788647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).