2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid

C14H16N4O4 — CID 120698658

IUPAC2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1cccc(CC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H16N4O4/c1-22-12-4-2-3-10(5-12)6-13(19)15-7-11-8-18(17-16-11)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,20,21)
InChIKeyIRDYKDRAJJXNPL-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.23
Rot. Bonds7

About 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698658) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698658
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1cccc(CC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H16N4O4/c1-22-12-4-2-3-10(5-12)6-13(19)15-7-11-8-18(17-16-11)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,20,21)
InChIKeyIRDYKDRAJJXNPL-UHFFFAOYSA-N
XLogP0.23
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-(2-aminoethyl)triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 116642158
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
2-[4-[[3-(3-cyclopentyloxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698424
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345906
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698762
2-[4-(1-aminoethyl)triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 114419801
2-[[2-[[2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]acetic acid
CID 43387533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698658) is 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is COc1cccc(CC(=O)NCc2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is IRDYKDRAJJXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-12-4-2-3-10(5-12)6-13(19)15-7-11-8-18(17-16-11)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).