1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C11H11F2N5O — CID 75400105

IUPAC1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C11H11F2N5O/c1-6(10-14-5-15-18-10)16-11(19)17-7-2-3-8(12)9(13)4-7/h2-6H,1H3,(H,14,15,18)(H2,16,17,19)
InChIKeyJOZMLSDJXZHYHT-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.97
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 75400105) has the molecular formula C11H11F2N5O and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID75400105
Molecular FormulaC11H11F2N5O
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C11H11F2N5O/c1-6(10-14-5-15-18-10)16-11(19)17-7-2-3-8(12)9(13)4-7/h2-6H,1H3,(H,14,15,18)(H2,16,17,19)
InChIKeyJOZMLSDJXZHYHT-UHFFFAOYSA-N
XLogP1.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 75400105) is 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is CC(NC(=O)Nc1ccc(F)c(F)c1)c1ncn[nH]1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is JOZMLSDJXZHYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O/c1-6(10-14-5-15-18-10)16-11(19)17-7-2-3-8(12)9(13)4-7/h2-6H,1H3,(H,14,15,18)(H2,16,17,19).
What are the key properties of 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 267.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 75400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).