4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid

C12H14N4O3 — CID 114170919

IUPAC4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCn1cnnc1Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C12H14N4O3/c1-3-15-7-13-14-11(15)6-16-5-9(8(2)17)4-10(16)12(18)19/h4-5,7H,3,6H2,1-2H3,(H,18,19)
InChIKeyOFMOFAZAKNVGAJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.05
Rot. Bonds5

About 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114170919) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114170919
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCn1cnnc1Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C12H14N4O3/c1-3-15-7-13-14-11(15)6-16-5-9(8(2)17)4-10(16)12(18)19/h4-5,7H,3,6H2,1-2H3,(H,18,19)
InChIKeyOFMOFAZAKNVGAJ-UHFFFAOYSA-N
XLogP1.05
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid (CID 114170919) is 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid is CCn1cnnc1Cn1cc(C(C)=O)cc1C(=O)O.
What is the InChIKey of 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is OFMOFAZAKNVGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-15-7-13-14-11(15)6-16-5-9(8(2)17)4-10(16)12(18)19/h4-5,7H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114170919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).