1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea

C13H22N6O2 — CID 46986458

IUPAC1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
SMILESCCN1CC(NC(=O)Nc2nc(C)n(C(C)C)n2)CC1=O
InChIInChI=1S/C13H22N6O2/c1-5-18-7-10(6-11(18)20)15-13(21)16-12-14-9(4)19(17-12)8(2)3/h8,10H,5-7H2,1-4H3,(H2,15,16,17,21)
InChIKeyAAOCPASCPJHTCT-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.91
Rot. Bonds4

About 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea

1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea (PubChem CID 46986458) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
PubChem CID46986458
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
SMILESCCN1CC(NC(=O)Nc2nc(C)n(C(C)C)n2)CC1=O
InChIInChI=1S/C13H22N6O2/c1-5-18-7-10(6-11(18)20)15-13(21)16-12-14-9(4)19(17-12)8(2)3/h8,10H,5-7H2,1-4H3,(H2,15,16,17,21)
InChIKeyAAOCPASCPJHTCT-UHFFFAOYSA-N
XLogP0.91
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
CID 46986374
N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-isopropyl-5-oxopyrrolidin-3-yl)urea
CID 46988147
1-(1-Methyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
CID 46995709
1-(1,5-Dimethyl-1,2,4-triazol-3-yl)-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
CID 46998153
4-acetamido-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 53514334
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
N-cyclopentyl-3-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]propanamide
CID 53578436
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 60763780
3-[(2-Ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]-1-propan-2-ylpyrrolidin-2-one
CID 71921568
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 91762528
(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94867424

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea (CID 46986458) is 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea is CCN1CC(NC(=O)Nc2nc(C)n(C(C)C)n2)CC1=O.
What is the InChIKey of 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The InChIKey is AAOCPASCPJHTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-5-18-7-10(6-11(18)20)15-13(21)16-12-14-9(4)19(17-12)8(2)3/h8,10H,5-7H2,1-4H3,(H2,15,16,17,21).
What are the key properties of 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea has a molecular weight of 294.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46986458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).