2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid

C15H18N4O3 — CID 74243117

IUPAC2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESNCc1ccc(-c2nc(C3CCOC3)nn2CC(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c16-7-10-1-3-11(4-2-10)15-17-14(12-5-6-22-9-12)18-19(15)8-13(20)21/h1-4,12H,5-9,16H2,(H,20,21)
InChIKeyZXQSGHVGQLDLAJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.99
Rot. Bonds5

About 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid

2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74243117) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74243117
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESNCc1ccc(-c2nc(C3CCOC3)nn2CC(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c16-7-10-1-3-11(4-2-10)15-17-14(12-5-6-22-9-12)18-19(15)8-13(20)21/h1-4,12H,5-9,16H2,(H,20,21)
InChIKeyZXQSGHVGQLDLAJ-UHFFFAOYSA-N
XLogP0.99
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-Diphenyl-[1,2,4]triazol-1-yl)-acetic acid ethyl ester
CID 652025
1-{4-[1-benzyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine
CID 74234496
[5-(1-phenylcyclopropyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 74241790
1-{4-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine
CID 74247160
2-[3-(4-Fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]acetic acid
CID 89623032
2-[5-Butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 89623137
2-[3-(4-Fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]acetic acid
CID 89623180
Methyl 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetate
CID 89693304
2-[5-Cyclohexyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
CID 89693318
2-[5-Cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
CID 89693319
Ethyl 2-(5-methyl-3-phenyl-1h-1,2,4-triazol-1-yl)acetate
CID 172994165
Ethyl2-(5-isopropyl-3-phenyl-1h-1,2,4-triazol-1-yl)acetate
CID 172994186

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid (CID 74243117) is 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid is NCc1ccc(-c2nc(C3CCOC3)nn2CC(=O)O)cc1.
What is the InChIKey of 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is ZXQSGHVGQLDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-7-10-1-3-11(4-2-10)15-17-14(12-5-6-22-9-12)18-19(15)8-13(20)21/h1-4,12H,5-9,16H2,(H,20,21).
What are the key properties of 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74243117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).