1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione

C16H17N5O3 — CID 168560250

IUPAC1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
SMILESCc1c(NC2=CC(=O)N(CCO)C2=O)cccc1-c1nncn1C
InChIInChI=1S/C16H17N5O3/c1-10-11(15-19-17-9-20(15)2)4-3-5-12(10)18-13-8-14(23)21(6-7-22)16(13)24/h3-5,8-9,18,22H,6-7H2,1-2H3
InChIKeyOTCJEVFZRWJCTJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.45
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione (PubChem CID 168560250) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
PubChem CID168560250
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
SMILESCc1c(NC2=CC(=O)N(CCO)C2=O)cccc1-c1nncn1C
InChIInChI=1S/C16H17N5O3/c1-10-11(15-19-17-9-20(15)2)4-3-5-12(10)18-13-8-14(23)21(6-7-22)16(13)24/h3-5,8-9,18,22H,6-7H2,1-2H3
InChIKeyOTCJEVFZRWJCTJ-UHFFFAOYSA-N
XLogP0.45
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559320
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
CID 168559726
1-(2-hydroxyethyl)-3-(2-propylsulfonylanilino)pyrrole-2,5-dione
CID 168560234
3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559117

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione (CID 168560250) is 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione is Cc1c(NC2=CC(=O)N(CCO)C2=O)cccc1-c1nncn1C.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione?
The InChIKey is OTCJEVFZRWJCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10-11(15-19-17-9-20(15)2)4-3-5-12(10)18-13-8-14(23)21(6-7-22)16(13)24/h3-5,8-9,18,22H,6-7H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione has a molecular weight of 327.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).