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

C21H19N7O3 — CID 167977129

IUPAC1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)Nc3cccc(-c4noc(C5CC5)n4)c3)cc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-27-12-22-28(21(27)30)17-9-7-15(8-10-17)23-20(29)24-16-4-2-3-14(11-16)18-25-19(31-26-18)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,23,24,29)
InChIKeyHFTKYGSAYGSMEW-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.14
Rot. Bonds5

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

1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea (PubChem CID 167977129) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
PubChem CID167977129
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)Nc3cccc(-c4noc(C5CC5)n4)c3)cc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-27-12-22-28(21(27)30)17-9-7-15(8-10-17)23-20(29)24-16-4-2-3-14(11-16)18-25-19(31-26-18)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,23,24,29)
InChIKeyHFTKYGSAYGSMEW-UHFFFAOYSA-N
XLogP3.14
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea with MolForge

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Related Compounds

1-tert-butyl-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 75379397
2-(4-acetamidophenyl)-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 53041723
4-chloro-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041742
4-bromo-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041739
3-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanoic acid
CID 122086534
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
4-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086537
1-(2-chlorophenyl)-3-[3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777666
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71856405
methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
CID 140610312
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[(3R)-1-ethylpiperidin-3-yl]urea
CID 166301606
1-butan-2-yl-3-[3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777719

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea (CID 167977129) is 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea is Cn1cnn(-c2ccc(NC(=O)Nc3cccc(-c4noc(C5CC5)n4)c3)cc2)c1=O.
What is the InChIKey of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The InChIKey is HFTKYGSAYGSMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-27-12-22-28(21(27)30)17-9-7-15(8-10-17)23-20(29)24-16-4-2-3-14(11-16)18-25-19(31-26-18)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,23,24,29).
What are the key properties of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea has a molecular weight of 417.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea is sourced from PubChem (CID 167977129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).