[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate

C10H11ClN4O3 — CID 146228574

IUPAC[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate
SMILESCCC(=O)OC1C(C)=C(Cl)C(=O)N1c1ncn[nH]1
InChIInChI=1S/C10H11ClN4O3/c1-3-6(16)18-9-5(2)7(11)8(17)15(9)10-12-4-13-14-10/h4,9H,3H2,1-2H3,(H,12,13,14)
InChIKeyCESCTVDSKYIJFC-UHFFFAOYSA-N
MW270.68 g/mol
LogP0.94
Rot. Bonds3

About [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate

[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate (PubChem CID 146228574) has the molecular formula C10H11ClN4O3 and a molecular weight of 270.68 g/mol. Its IUPAC name is [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate.

Molecular Properties

Compound Name[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate
PubChem CID146228574
Molecular FormulaC10H11ClN4O3
Molecular Weight270.68 g/mol
Exact Mass270.05
IUPAC Name[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate
SMILESCCC(=O)OC1C(C)=C(Cl)C(=O)N1c1ncn[nH]1
InChIInChI=1S/C10H11ClN4O3/c1-3-6(16)18-9-5(2)7(11)8(17)15(9)10-12-4-13-14-10/h4,9H,3H2,1-2H3,(H,12,13,14)
InChIKeyCESCTVDSKYIJFC-UHFFFAOYSA-N
XLogP0.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate
CID 135179718
diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate
CID 101478671
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one
CID 7301601
1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
CID 142506751
2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 142382049
ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate
CID 160877061
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
(2S)-N-cyclopentyl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]butanamide
CID 124752366
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
(4-chloro-6-methylpyrimidin-5-yl) propanoate
CID 19044671

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate?
The IUPAC name of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate (CID 146228574) is [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate.
What is the SMILES notation for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate?
The canonical SMILES for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate is CCC(=O)OC1C(C)=C(Cl)C(=O)N1c1ncn[nH]1.
What is the InChIKey of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate?
The InChIKey is CESCTVDSKYIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3/c1-3-6(16)18-9-5(2)7(11)8(17)15(9)10-12-4-13-14-10/h4,9H,3H2,1-2H3,(H,12,13,14).
What are the key properties of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate?
[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate has a molecular weight of 270.68 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate is sourced from PubChem (CID 146228574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).