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

C11H12BrN3O2S — CID 62054399

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1csc(Br)c1
InChIInChI=1S/C11H12BrN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)5-7-4-9(12)18-6-7/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyWYWMGOGFSPTZOL-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.80
Rot. Bonds5

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

1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62054399) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62054399
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1csc(Br)c1
InChIInChI=1S/C11H12BrN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)5-7-4-9(12)18-6-7/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyWYWMGOGFSPTZOL-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123529
ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate
CID 102645036
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62054399) is 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is WYWMGOGFSPTZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)5-7-4-9(12)18-6-7/h4,6H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 330.21 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).