1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

C11H12ClN3O2S — CID 62054581

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(Cl)s1
InChIInChI=1S/C11H12ClN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)6-7-4-5-9(12)18-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyDKEGYHMMEUIKMV-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.69
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62054581) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62054581
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(Cl)s1
InChIInChI=1S/C11H12ClN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)6-7-4-5-9(12)18-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyDKEGYHMMEUIKMV-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62054581) is 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is DKEGYHMMEUIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-2-3-8-10(11(16)17)13-14-15(8)6-7-4-5-9(12)18-7/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 285.76 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).