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

C20H19ClFN9O2 — CID 169041731

IUPAC1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1ccc(-n2ncnc2CNC(=O)NCc2nc(C)nn2-c2ccc(Cl)c(F)c2)nc1
InChIInChI=1S/C20H19ClFN9O2/c1-12-28-19(30(29-12)13-3-5-15(21)16(22)7-13)10-25-20(32)24-9-18-26-11-27-31(18)17-6-4-14(33-2)8-23-17/h3-8,11H,9-10H2,1-2H3,(H2,24,25,32)
InChIKeyHZPAZJZKPMJXLT-UHFFFAOYSA-N
MW471.88 g/mol
LogP2.35
Rot. Bonds7

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

1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 169041731) has the molecular formula C20H19ClFN9O2 and a molecular weight of 471.88 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
PubChem CID169041731
Molecular FormulaC20H19ClFN9O2
Molecular Weight471.88 g/mol
Exact Mass471.13
IUPAC Name1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1ccc(-n2ncnc2CNC(=O)NCc2nc(C)nn2-c2ccc(Cl)c(F)c2)nc1
InChIInChI=1S/C20H19ClFN9O2/c1-12-28-19(30(29-12)13-3-5-15(21)16(22)7-13)10-25-20(32)24-9-18-26-11-27-31(18)17-6-4-14(33-2)8-23-17/h3-8,11H,9-10H2,1-2H3,(H2,24,25,32)
InChIKeyHZPAZJZKPMJXLT-UHFFFAOYSA-N
XLogP2.35
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea with MolForge

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Related Compounds

US9815842, Example 11
CID 118540083
1-(2,6-dichlorophenyl)-5-ethyl-N-(3-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 75480179
N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
CID 67608783
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(5-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)urea
CID 71238103
5-(4-Chlorophenyl)-2-[[5-ethyl-1-(3-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 132110737
5-(4-Chlorophenyl)-2-[[5-ethyl-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 132110741
N-[6-(4-chloroimidazol-1-yl)-5-methoxy-3-pyridinyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415310
N-[6-(4-chloroimidazol-1-yl)-5-methoxy-3-pyridinyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415645
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]triazolidin-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxamide
CID 141721994
3-[[2-(4-Chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
CID 163878756
1-[[2-(4-Chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
CID 163888903
N-[1-[2-[5-(fluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]formamide
CID 166878528

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea (CID 169041731) is 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea is COc1ccc(-n2ncnc2CNC(=O)NCc2nc(C)nn2-c2ccc(Cl)c(F)c2)nc1.
What is the InChIKey of 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is HZPAZJZKPMJXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN9O2/c1-12-28-19(30(29-12)13-3-5-15(21)16(22)7-13)10-25-20(32)24-9-18-26-11-27-31(18)17-6-4-14(33-2)8-23-17/h3-8,11H,9-10H2,1-2H3,(H2,24,25,32).
What are the key properties of 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?
1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 471.88 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 169041731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).