5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid

C14H13N3O5 — CID 82096669

IUPAC5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid
SMILESCOc1cc2nn(Cc3ccc(C(=O)O)o3)nc2cc1OC
InChIInChI=1S/C14H13N3O5/c1-20-12-5-9-10(6-13(12)21-2)16-17(15-9)7-8-3-4-11(22-8)14(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyKWNWCKLWZJTFAU-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.79
Rot. Bonds5

About 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid

5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 82096669) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid
PubChem CID82096669
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid
SMILESCOc1cc2nn(Cc3ccc(C(=O)O)o3)nc2cc1OC
InChIInChI=1S/C14H13N3O5/c1-20-12-5-9-10(6-13(12)21-2)16-17(15-9)7-8-3-4-11(22-8)14(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyKWNWCKLWZJTFAU-UHFFFAOYSA-N
XLogP1.79
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid
CID 83968900
5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
5-[(6-methylimidazo[4,5-b]pyridin-3-yl)methyl]furan-2-carboxylic acid
CID 82061397
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[(8-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)methyl]furan-2-carboxylic acid
CID 132651366
5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid
CID 110832255
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 17024853
2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid
CID 67365257

Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid (CID 82096669) is 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid is COc1cc2nn(Cc3ccc(C(=O)O)o3)nc2cc1OC.
What is the InChIKey of 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is KWNWCKLWZJTFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-20-12-5-9-10(6-13(12)21-2)16-17(15-9)7-8-3-4-11(22-8)14(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82096669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).