1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea

C22H24N6O2 — CID 56519590

IUPAC1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC(CN3CCCC3=O)c3ccccc3)c2)n[nH]1
InChIInChI=1S/C22H24N6O2/c1-15-23-21(27-26-15)17-9-5-10-18(13-17)24-22(30)25-19(16-7-3-2-4-8-16)14-28-12-6-11-20(28)29/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,23,26,27)(H2,24,25,30)
InChIKeyXNFLTGSKLOABEH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea (PubChem CID 56519590) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
PubChem CID56519590
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC(CN3CCCC3=O)c3ccccc3)c2)n[nH]1
InChIInChI=1S/C22H24N6O2/c1-15-23-21(27-26-15)17-9-5-10-18(13-17)24-22(30)25-19(16-7-3-2-4-8-16)14-28-12-6-11-20(28)29/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,23,26,27)(H2,24,25,30)
InChIKeyXNFLTGSKLOABEH-UHFFFAOYSA-N
XLogP3.27
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 94101832
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylacetamide
CID 122157227
4-fluoro-3-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzamide
CID 47050568
1-(1-hydroxy-4-methylpentan-3-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111474600
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95571029
tert-butyl N-[3-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 47043413
1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 51952955
1-(4-hydroxy-2-methylbutan-2-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111926300
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 99617884
N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 126770678
N-(2-hydroxy-1-phenylethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 110001357

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea (CID 56519590) is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea is Cc1nc(-c2cccc(NC(=O)NC(CN3CCCC3=O)c3ccccc3)c2)n[nH]1.
What is the InChIKey of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The InChIKey is XNFLTGSKLOABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-23-21(27-26-15)17-9-5-10-18(13-17)24-22(30)25-19(16-7-3-2-4-8-16)14-28-12-6-11-20(28)29/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,23,26,27)(H2,24,25,30).
What are the key properties of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea has a molecular weight of 404.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea is sourced from PubChem (CID 56519590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).