1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid

C11H15N5O2 — CID 114250754

IUPAC1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccn(CC)n1
InChIInChI=1S/C11H15N5O2/c1-3-5-8-10(11(17)18)12-14-16(8)9-6-7-15(4-2)13-9/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyYWAGNBWSTYRNHH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.13
Rot. Bonds5

About 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid

1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid (PubChem CID 114250754) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
PubChem CID114250754
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccn(CC)n1
InChIInChI=1S/C11H15N5O2/c1-3-5-8-10(11(17)18)12-14-16(8)9-6-7-15(4-2)13-9/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyYWAGNBWSTYRNHH-UHFFFAOYSA-N
XLogP1.13
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid
CID 62055256
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
CID 65475488
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid (CID 114250754) is 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1ccn(CC)n1.
What is the InChIKey of 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is YWAGNBWSTYRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-3-5-8-10(11(17)18)12-14-16(8)9-6-7-15(4-2)13-9/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid?
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 114250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).