1-(2-propylsulfanylethyl)triazole-4-carboxylic acid

C8H13N3O2S — CID 29082370

IUPAC1-(2-propylsulfanylethyl)triazole-4-carboxylic acid
SMILESCCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O2S/c1-2-4-14-5-3-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyOVUOGEZJTZAVFL-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.12
Rot. Bonds6

About 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid

1-(2-propylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 29082370) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-propylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID29082370
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name1-(2-propylsulfanylethyl)triazole-4-carboxylic acid
SMILESCCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O2S/c1-2-4-14-5-3-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyOVUOGEZJTZAVFL-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid (CID 29082370) is 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid is CCCSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is OVUOGEZJTZAVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-2-4-14-5-3-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-propylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 215.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 29082370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).