1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid

C12H8ClN3O3 — CID 139488020

IUPAC1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc3ccc(Cl)cc3o2)nn1
InChIInChI=1S/C12H8ClN3O3/c13-8-2-1-7-3-9(19-11(7)4-8)5-16-6-10(12(17)18)14-15-16/h1-4,6H,5H2,(H,17,18)
InChIKeyGRVJJQNFUTVYIZ-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.42
Rot. Bonds3

About 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid

1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 139488020) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID139488020
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc3ccc(Cl)cc3o2)nn1
InChIInChI=1S/C12H8ClN3O3/c13-8-2-1-7-3-9(19-11(7)4-8)5-16-6-10(12(17)18)14-15-16/h1-4,6H,5H2,(H,17,18)
InChIKeyGRVJJQNFUTVYIZ-UHFFFAOYSA-N
XLogP2.42
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-1-benzofuran-2-yl)acetic acid
CID 82612573
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
CID 62060574
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060740
1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid (CID 139488020) is 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2cc3ccc(Cl)cc3o2)nn1.
What is the InChIKey of 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is GRVJJQNFUTVYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-8-2-1-7-3-9(19-11(7)4-8)5-16-6-10(12(17)18)14-15-16/h1-4,6H,5H2,(H,17,18).
What are the key properties of 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid?
1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 277.67 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 139488020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).