1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea

C13H12N6O3 — CID 108875000

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)Nc1ncn[nH]1
InChIInChI=1S/C13H12N6O3/c20-10-8-3-1-2-4-9(8)11(21)19(10)6-5-14-13(22)17-12-15-7-16-18-12/h1-4,7H,5-6H2,(H3,14,15,16,17,18,22)
InChIKeyFDMOSCLCWOHONO-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.22
Rot. Bonds4

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 108875000) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID108875000
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)Nc1ncn[nH]1
InChIInChI=1S/C13H12N6O3/c20-10-8-3-1-2-4-9(8)11(21)19(10)6-5-14-13(22)17-12-15-7-16-18-12/h1-4,7H,5-6H2,(H3,14,15,16,17,18,22)
InChIKeyFDMOSCLCWOHONO-UHFFFAOYSA-N
XLogP0.22
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
CID 113082169
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 719152
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259082
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 108875000) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea is O=C(NCCN1C(=O)c2ccccc2C1=O)Nc1ncn[nH]1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is FDMOSCLCWOHONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c20-10-8-3-1-2-4-9(8)11(21)19(10)6-5-14-13(22)17-12-15-7-16-18-12/h1-4,7H,5-6H2,(H3,14,15,16,17,18,22).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 300.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 108875000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).