5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid

C17H16N4O4 — CID 71900117

IUPAC5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1C(=O)O
InChIInChI=1S/C17H16N4O4/c1-25-15-7-6-11(8-12(15)17(23)24)9-18-16(22)10-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3,(H,18,22)(H,23,24)
InChIKeyOSPBMJRZABKINC-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.45
Rot. Bonds6

About 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid

5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 71900117) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID71900117
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1C(=O)O
InChIInChI=1S/C17H16N4O4/c1-25-15-7-6-11(8-12(15)17(23)24)9-18-16(22)10-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3,(H,18,22)(H,23,24)
InChIKeyOSPBMJRZABKINC-UHFFFAOYSA-N
XLogP1.45
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 46421001
2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
CID 47042658
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34623549
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
2-(benzotriazol-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)acetamide
CID 8002209
[2-(benzylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2554046
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
CID 166386173
2-(benzotriazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]acetamide
CID 19294552
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3197823
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46684237

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid (CID 71900117) is 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1C(=O)O.
What is the InChIKey of 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is OSPBMJRZABKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-15-7-6-11(8-12(15)17(23)24)9-18-16(22)10-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 340.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 71900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).