5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid

C11H13N3O2S — CID 55029784

IUPAC5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccsc1
InChIInChI=1S/C11H13N3O2S/c1-2-3-9-10(11(15)16)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyIDZDDHJSOXUHMD-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.04
Rot. Bonds5

About 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid

5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 55029784) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID55029784
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccsc1
InChIInChI=1S/C11H13N3O2S/c1-2-3-9-10(11(15)16)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyIDZDDHJSOXUHMD-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid (CID 55029784) is 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccsc1.
What is the InChIKey of 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is IDZDDHJSOXUHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-3-9-10(11(15)16)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid?
5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 55029784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).