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

C13H15BrN4O2S — CID 103123529

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C1CCNCC1
InChIInChI=1S/C13H15BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h5,7,9,15H,1-4,6H2,(H,19,20)
InChIKeyPSIIWHLDINMWRF-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.32
Rot. Bonds4

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

1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid (PubChem CID 103123529) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
PubChem CID103123529
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C1CCNCC1
InChIInChI=1S/C13H15BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h5,7,9,15H,1-4,6H2,(H,19,20)
InChIKeyPSIIWHLDINMWRF-UHFFFAOYSA-N
XLogP2.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine
CID 79548190
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123511
1-[2-(diethylamino)ethyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123333
1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123203
1-cyclopentyl-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123557
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62053900
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid (CID 103123529) is 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2csc(Br)c2)c1C1CCNCC1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid?
The InChIKey is PSIIWHLDINMWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c14-10-5-8(7-21-10)6-18-12(9-1-3-15-4-2-9)11(13(19)20)16-17-18/h5,7,9,15H,1-4,6H2,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid has a molecular weight of 371.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103123529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).