1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea

C21H21N5O4 — CID 71793456

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N5O4/c27-20(23-15-8-9-17-18(12-15)30-13-29-17)22-10-11-25-21(28)26(16-4-2-1-3-5-16)19(24-25)14-6-7-14/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,22,23,27)
InChIKeyIIUMZZMIXJLGEU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.46
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 71793456) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
PubChem CID71793456
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N5O4/c27-20(23-15-8-9-17-18(12-15)30-13-29-17)22-10-11-25-21(28)26(16-4-2-1-3-5-16)19(24-25)14-6-7-14/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,22,23,27)
InChIKeyIIUMZZMIXJLGEU-UHFFFAOYSA-N
XLogP2.46
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 90542072
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90542078
1-(1,3-benzodioxol-5-yl)-3-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]urea
CID 121139470
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154884953
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-indol-1-ylacetamide
CID 90541860
N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
CID 90542476
1-(4-chlorophenyl)-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 90541991

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea (CID 71793456) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea is O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is IIUMZZMIXJLGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-20(23-15-8-9-17-18(12-15)30-13-29-17)22-10-11-25-21(28)26(16-4-2-1-3-5-16)19(24-25)14-6-7-14/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,22,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 407.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 71793456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).