1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea

C12H11F3N4O2 — CID 91907174

IUPAC1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea
SMILESCc1nc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C12H11F3N4O2/c1-6-17-10(19-21-6)2-3-16-12(20)18-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3H2,1H3,(H2,16,18,20)
InChIKeyVZHJEEIWPBGHKT-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea

1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 91907174) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID91907174
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea
SMILESCc1nc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C12H11F3N4O2/c1-6-17-10(19-21-6)2-3-16-12(20)18-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3H2,1H3,(H2,16,18,20)
InChIKeyVZHJEEIWPBGHKT-UHFFFAOYSA-N
XLogP2.16
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 106419435
1-[4-(1-aminoethyl)phenyl]-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 106422674
4-fluoro-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 103820316
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419376
2,2,3-trimethyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106420330
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(propylamino)benzamide
CID 106422861
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402692
3-amino-5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106413224
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
2-methyl-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 106420290
3-fluoro-2-hydrazinyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyridine-4-carboxamide
CID 106423139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea (CID 91907174) is 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea is Cc1nc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is VZHJEEIWPBGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-6-17-10(19-21-6)2-3-16-12(20)18-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3H2,1H3,(H2,16,18,20).
What are the key properties of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea?
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 300.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 91907174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).