1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C13H9BrN4O2S — CID 102645168

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1-c1ccncc1
InChIInChI=1S/C13H9BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h1-5,7H,6H2,(H,19,20)
InChIKeyFMVGHWFLEOPVLE-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.91
Rot. Bonds4

About 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645168) has the molecular formula C13H9BrN4O2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645168
Molecular FormulaC13H9BrN4O2S
Molecular Weight365.21 g/mol
Exact Mass363.96
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1-c1ccncc1
InChIInChI=1S/C13H9BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h1-5,7H,6H2,(H,19,20)
InChIKeyFMVGHWFLEOPVLE-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-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123529
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645168) is 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2csc(Br)c2)c1-c1ccncc1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is FMVGHWFLEOPVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h1-5,7H,6H2,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-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-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).