4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid

C9H9IN4O2 — CID 114606553

IUPAC4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CCn1ccnn1
InChIInChI=1S/C9H9IN4O2/c10-7-5-8(9(15)16)13(6-7)3-4-14-2-1-11-12-14/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyFYTXLCPSDJWAQV-UHFFFAOYSA-N
MW332.10 g/mol
LogP1.08
Rot. Bonds4

About 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid

4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 114606553) has the molecular formula C9H9IN4O2 and a molecular weight of 332.10 g/mol. Its IUPAC name is 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID114606553
Molecular FormulaC9H9IN4O2
Molecular Weight332.10 g/mol
Exact Mass331.98
IUPAC Name4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CCn1ccnn1
InChIInChI=1S/C9H9IN4O2/c10-7-5-8(9(15)16)13(6-7)3-4-14-2-1-11-12-14/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyFYTXLCPSDJWAQV-UHFFFAOYSA-N
XLogP1.08
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
CID 114606745
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
CID 114604177
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
CID 107817732
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827
N-(3-iodophenyl)-3-(triazol-1-yl)propanamide
CID 60725374
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid
CID 106038920
2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
CID 104500898
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid (CID 114606553) is 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(I)cn1CCn1ccnn1.
What is the InChIKey of 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is FYTXLCPSDJWAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O2/c10-7-5-8(9(15)16)13(6-7)3-4-14-2-1-11-12-14/h1-2,5-6H,3-4H2,(H,15,16).
What are the key properties of 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid?
4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 332.10 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).