1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C12H13ClFN5O — CID 56788753

IUPAC1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFN5O/c1-8(5-19-7-15-6-16-19)17-12(20)18-11-4-9(14)2-3-10(11)13/h2-4,6-8H,5H2,1H3,(H2,17,18,20)
InChIKeyWMVSNBQQHCZVIC-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.28
Rot. Bonds4

About 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 56788753) has the molecular formula C12H13ClFN5O and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID56788753
Molecular FormulaC12H13ClFN5O
Molecular Weight297.72 g/mol
Exact Mass297.08
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFN5O/c1-8(5-19-7-15-6-16-19)17-12(20)18-11-4-9(14)2-3-10(11)13/h2-4,6-8H,5H2,1H3,(H2,17,18,20)
InChIKeyWMVSNBQQHCZVIC-UHFFFAOYSA-N
XLogP2.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 56788753) is 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CC(Cn1cncn1)NC(=O)Nc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is WMVSNBQQHCZVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5O/c1-8(5-19-7-15-6-16-19)17-12(20)18-11-4-9(14)2-3-10(11)13/h2-4,6-8H,5H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 297.72 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 56788753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).