1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea

C11H14F3N7O2 — CID 167878697

IUPAC1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(NC(=O)NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H14F3N7O2/c1-5(2)6(18-10(22)15-3-11(12,13)14)9-19-8(21-23-9)7-16-4-17-20-7/h4-6H,3H2,1-2H3,(H2,15,18,22)(H,16,17,20)
InChIKeyMONGWZLQJPXVQJ-UHFFFAOYSA-N
MW333.27 g/mol
LogP1.41
Rot. Bonds5

About 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 167878697) has the molecular formula C11H14F3N7O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID167878697
Molecular FormulaC11H14F3N7O2
Molecular Weight333.27 g/mol
Exact Mass333.12
IUPAC Name1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(NC(=O)NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H14F3N7O2/c1-5(2)6(18-10(22)15-3-11(12,13)14)9-19-8(21-23-9)7-16-4-17-20-7/h4-6H,3H2,1-2H3,(H2,15,18,22)(H,16,17,20)
InChIKeyMONGWZLQJPXVQJ-UHFFFAOYSA-N
XLogP1.41
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea (CID 167878697) is 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)C(NC(=O)NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MONGWZLQJPXVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N7O2/c1-5(2)6(18-10(22)15-3-11(12,13)14)9-19-8(21-23-9)7-16-4-17-20-7/h4-6H,3H2,1-2H3,(H2,15,18,22)(H,16,17,20).
What are the key properties of 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 333.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 167878697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).