1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C14H17F2N5O — CID 71990517

IUPAC1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCc1ncnn1C
InChIInChI=1S/C14H17F2N5O/c1-9(6-10-11(15)4-3-5-12(10)16)20-14(22)17-7-13-18-8-19-21(13)2/h3-5,8-9H,6-7H2,1-2H3,(H2,17,20,22)
InChIKeyWUZAGMHAUUUECK-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.52
Rot. Bonds5

About 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71990517) has the molecular formula C14H17F2N5O and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71990517
Molecular FormulaC14H17F2N5O
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCc1ncnn1C
InChIInChI=1S/C14H17F2N5O/c1-9(6-10-11(15)4-3-5-12(10)16)20-14(22)17-7-13-18-8-19-21(13)2/h3-5,8-9H,6-7H2,1-2H3,(H2,17,20,22)
InChIKeyWUZAGMHAUUUECK-UHFFFAOYSA-N
XLogP1.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71990517) is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CC(Cc1c(F)cccc1F)NC(=O)NCc1ncnn1C.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WUZAGMHAUUUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O/c1-9(6-10-11(15)4-3-5-12(10)16)20-14(22)17-7-13-18-8-19-21(13)2/h3-5,8-9H,6-7H2,1-2H3,(H2,17,20,22).
What are the key properties of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 309.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71990517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).