1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

C13H9BrN4O2S — CID 102644206

IUPAC1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)s2)c1-c1ccccn1
InChIInChI=1S/C13H9BrN4O2S/c14-10-5-4-8(21-10)7-18-12(9-3-1-2-6-15-9)11(13(19)20)16-17-18/h1-6H,7H2,(H,19,20)
InChIKeyLBVANNJDCZFYNP-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.91
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 102644206) has the molecular formula C13H9BrN4O2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID102644206
Molecular FormulaC13H9BrN4O2S
Molecular Weight365.21 g/mol
Exact Mass363.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)s2)c1-c1ccccn1
InChIInChI=1S/C13H9BrN4O2S/c14-10-5-4-8(21-10)7-18-12(9-3-1-2-6-15-9)11(13(19)20)16-17-18/h1-6H,7H2,(H,19,20)
InChIKeyLBVANNJDCZFYNP-UHFFFAOYSA-N
XLogP2.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 103137783
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (CID 102644206) is 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Br)s2)c1-c1ccccn1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is LBVANNJDCZFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2S/c14-10-5-4-8(21-10)7-18-12(9-3-1-2-6-15-9)11(13(19)20)16-17-18/h1-6H,7H2,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 365.21 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102644206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).