1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

C17H14N4O4 — CID 5482419

IUPAC1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(/C=C(\O)c1cc(C(=O)O)n(Cc2ccccc2)c1)c1ncn[nH]1
InChIInChI=1S/C17H14N4O4/c22-14(7-15(23)16-18-10-19-20-16)12-6-13(17(24)25)21(9-12)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,24,25)(H,18,19,20)/b14-7-
InChIKeyIHAZMDDYPGQWDK-AUWJEWJLSA-N
MW338.32 g/mol
LogP2.13
Rot. Bonds6

About 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (PubChem CID 5482419) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
PubChem CID5482419
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(/C=C(\O)c1cc(C(=O)O)n(Cc2ccccc2)c1)c1ncn[nH]1
InChIInChI=1S/C17H14N4O4/c22-14(7-15(23)16-18-10-19-20-16)12-6-13(17(24)25)21(9-12)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,24,25)(H,18,19,20)/b14-7-
InChIKeyIHAZMDDYPGQWDK-AUWJEWJLSA-N
XLogP2.13
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (CID 5482419) is 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is O=C(/C=C(\O)c1cc(C(=O)O)n(Cc2ccccc2)c1)c1ncn[nH]1.
What is the InChIKey of 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The InChIKey is IHAZMDDYPGQWDK-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-14(7-15(23)16-18-10-19-20-16)12-6-13(17(24)25)21(9-12)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,24,25)(H,18,19,20)/b14-7-.
What are the key properties of 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(Z)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 5482419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).