1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea

C13H13F2N5O4 — CID 118763576

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCn1c(CCNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n[nH]c1=O
InChIInChI=1S/C13H13F2N5O4/c1-20-10(18-19-12(20)22)4-5-16-11(21)17-7-2-3-8-9(6-7)24-13(14,15)23-8/h2-3,6H,4-5H2,1H3,(H,19,22)(H2,16,17,21)
InChIKeyTUUHJFLXSYIOEF-UHFFFAOYSA-N
MW341.27 g/mol
LogP0.79
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 118763576) has the molecular formula C13H13F2N5O4 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID118763576
Molecular FormulaC13H13F2N5O4
Molecular Weight341.27 g/mol
Exact Mass341.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCn1c(CCNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n[nH]c1=O
InChIInChI=1S/C13H13F2N5O4/c1-20-10(18-19-12(20)22)4-5-16-11(21)17-7-2-3-8-9(6-7)24-13(14,15)23-8/h2-3,6H,4-5H2,1H3,(H,19,22)(H2,16,17,21)
InChIKeyTUUHJFLXSYIOEF-UHFFFAOYSA-N
XLogP0.79
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
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CID 51115287
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-[2-(ethylcarbamoylamino)ethyl]phenyl]benzamide
CID 10434742
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 71895932
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72843604
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 122077927
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807870
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea (CID 118763576) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea is Cn1c(CCNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n[nH]c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is TUUHJFLXSYIOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O4/c1-20-10(18-19-12(20)22)4-5-16-11(21)17-7-2-3-8-9(6-7)24-13(14,15)23-8/h2-3,6H,4-5H2,1H3,(H,19,22)(H2,16,17,21).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 341.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 118763576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).