1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea

C14H18F2N6O2 — CID 166316275

IUPAC1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCn1nc(C2CC2)nc1CNC(=O)NCc1cc(C(C)(F)F)on1
InChIInChI=1S/C14H18F2N6O2/c1-14(15,16)10-5-9(21-24-10)6-17-13(23)18-7-11-19-12(8-3-4-8)20-22(11)2/h5,8H,3-4,6-7H2,1-2H3,(H2,17,18,23)
InChIKeyAZUAKXHCLGNFEG-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.79
Rot. Bonds6

About 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea

1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea (PubChem CID 166316275) has the molecular formula C14H18F2N6O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea
PubChem CID166316275
Molecular FormulaC14H18F2N6O2
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Name1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCn1nc(C2CC2)nc1CNC(=O)NCc1cc(C(C)(F)F)on1
InChIInChI=1S/C14H18F2N6O2/c1-14(15,16)10-5-9(21-24-10)6-17-13(23)18-7-11-19-12(8-3-4-8)20-22(11)2/h5,8H,3-4,6-7H2,1-2H3,(H2,17,18,23)
InChIKeyAZUAKXHCLGNFEG-UHFFFAOYSA-N
XLogP1.79
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea?
The IUPAC name of 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea (CID 166316275) is 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea?
The canonical SMILES for 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea is Cn1nc(C2CC2)nc1CNC(=O)NCc1cc(C(C)(F)F)on1.
What is the InChIKey of 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea?
The InChIKey is AZUAKXHCLGNFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O2/c1-14(15,16)10-5-9(21-24-10)6-17-13(23)18-7-11-19-12(8-3-4-8)20-22(11)2/h5,8H,3-4,6-7H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea?
1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 340.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 166316275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).