2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid

C13H14N4O4 — CID 66290006

IUPAC2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
SMILESCOCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O4/c1-21-8-9-3-2-4-10(5-9)14-13(20)11-6-17(16-15-11)7-12(18)19/h2-6H,7-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyPZSJDZXONVNPGN-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.76
Rot. Bonds6

About 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid

2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290006) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
PubChem CID66290006
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
SMILESCOCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O4/c1-21-8-9-3-2-4-10(5-9)14-13(20)11-6-17(16-15-11)7-12(18)19/h2-6H,7-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyPZSJDZXONVNPGN-UHFFFAOYSA-N
XLogP0.76
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
5-amino-N-[3-(methoxymethyl)phenyl]pyridine-2-carboxamide
CID 81317223
2-[4-[3-[(3-methoxybenzoyl)amino]phenyl]triazol-1-yl]acetic acid
CID 155219854
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]acetic acid
CID 66155943
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid (CID 66290006) is 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid is COCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is PZSJDZXONVNPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-8-9-3-2-4-10(5-9)14-13(20)11-6-17(16-15-11)7-12(18)19/h2-6H,7-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid?
2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 290.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).