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

C18H17ClFN5O2 — CID 57437538

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC(C)n1c(-c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)n[nH]c1=O
InChIInChI=1S/C18H17ClFN5O2/c1-10(2)25-16(23-24-18(25)27)11-4-3-5-12(8-11)21-17(26)22-13-6-7-15(20)14(19)9-13/h3-10H,1-2H3,(H,24,27)(H2,21,22,26)
InChIKeyFTBMFMOACWTNFL-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.26
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 57437538) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID57437538
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC(C)n1c(-c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)n[nH]c1=O
InChIInChI=1S/C18H17ClFN5O2/c1-10(2)25-16(23-24-18(25)27)11-4-3-5-12(8-11)21-17(26)22-13-6-7-15(20)14(19)9-13/h3-10H,1-2H3,(H,24,27)(H2,21,22,26)
InChIKeyFTBMFMOACWTNFL-UHFFFAOYSA-N
XLogP4.26
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 57437538) is 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea is CC(C)n1c(-c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)n[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is FTBMFMOACWTNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-10(2)25-16(23-24-18(25)27)11-4-3-5-12(8-11)21-17(26)22-13-6-7-15(20)14(19)9-13/h3-10H,1-2H3,(H,24,27)(H2,21,22,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 389.82 g/mol, XLogP of 4.26, 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-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 57437538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).