1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea

C21H21ClFN5O2 — CID 511449

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2n[nH]c(=O)n2C2CCCCC2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O2/c22-17-12-15(9-10-18(17)23)25-20(29)24-14-6-4-5-13(11-14)19-26-27-21(30)28(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,27,30)(H2,24,25,29)
InChIKeyNPHYVZLAILPHLB-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.18
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 511449) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID511449
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2n[nH]c(=O)n2C2CCCCC2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O2/c22-17-12-15(9-10-18(17)23)25-20(29)24-14-6-4-5-13(11-14)19-26-27-21(30)28(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,27,30)(H2,24,25,29)
InChIKeyNPHYVZLAILPHLB-UHFFFAOYSA-N
XLogP5.18
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 511449) is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea is O=C(Nc1cccc(-c2n[nH]c(=O)n2C2CCCCC2)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is NPHYVZLAILPHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c22-17-12-15(9-10-18(17)23)25-20(29)24-14-6-4-5-13(11-14)19-26-27-21(30)28(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,27,30)(H2,24,25,29).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 429.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 511449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).