4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one

C8H9ClN4O2 — CID 135151122

IUPAC4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one
SMILESCC1=C(Cl)C(=O)N(c2ncn(C)n2)C1O
InChIInChI=1S/C8H9ClN4O2/c1-4-5(9)7(15)13(6(4)14)8-10-3-12(2)11-8/h3,6,14H,1-2H3
InChIKeyXSKKYPSJYIKLMQ-UHFFFAOYSA-N
MW228.64 g/mol
LogP-0.01
Rot. Bonds1

About 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one

4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one (PubChem CID 135151122) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one
PubChem CID135151122
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one
SMILESCC1=C(Cl)C(=O)N(c2ncn(C)n2)C1O
InChIInChI=1S/C8H9ClN4O2/c1-4-5(9)7(15)13(6(4)14)8-10-3-12(2)11-8/h3,6,14H,1-2H3
InChIKeyXSKKYPSJYIKLMQ-UHFFFAOYSA-N
XLogP-0.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one (CID 135151122) is 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one is CC1=C(Cl)C(=O)N(c2ncn(C)n2)C1O.
What is the InChIKey of 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one?
The InChIKey is XSKKYPSJYIKLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c1-4-5(9)7(15)13(6(4)14)8-10-3-12(2)11-8/h3,6,14H,1-2H3.
What are the key properties of 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one?
4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one has a molecular weight of 228.64 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hydroxy-3-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 135151122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).