1-ethyl-5-propyltriazole-4-carboxylic acid

C8H13N3O2 — CID 62054904

IUPAC1-ethyl-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC
InChIInChI=1S/C8H13N3O2/c1-3-5-6-7(8(12)13)9-10-11(6)4-2/h3-5H2,1-2H3,(H,12,13)
InChIKeyMXHHQEFJKHHCFA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.95
Rot. Bonds4

About 1-ethyl-5-propyltriazole-4-carboxylic acid

1-ethyl-5-propyltriazole-4-carboxylic acid (PubChem CID 62054904) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-ethyl-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-propyltriazole-4-carboxylic acid
PubChem CID62054904
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-ethyl-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC
InChIInChI=1S/C8H13N3O2/c1-3-5-6-7(8(12)13)9-10-11(6)4-2/h3-5H2,1-2H3,(H,12,13)
InChIKeyMXHHQEFJKHHCFA-UHFFFAOYSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-propyltriazole-4-carboxylic acid (CID 62054904) is 1-ethyl-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC.
What is the InChIKey of 1-ethyl-5-propyltriazole-4-carboxylic acid?
The InChIKey is MXHHQEFJKHHCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-5-6-7(8(12)13)9-10-11(6)4-2/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-ethyl-5-propyltriazole-4-carboxylic acid?
1-ethyl-5-propyltriazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).