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

C19H17ClFN9O2 — CID 163888903

IUPAC1-[[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
SMILESCOc1ccc(-n2ncnc2CNC(=O)NCc2ncnn2-c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C19H17ClFN9O2/c1-32-18-5-3-13(7-22-18)30-17(26-11-28-30)9-24-19(31)23-8-16-25-10-27-29(16)12-2-4-14(20)15(21)6-12/h2-7,10-11H,8-9H2,1H3,(H2,23,24,31)
InChIKeyPZVXHPXAGSKQRI-UHFFFAOYSA-N
MW457.86 g/mol
LogP2.04
Rot. Bonds7

About 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

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 (PubChem CID 163888903) has the molecular formula C19H17ClFN9O2 and a molecular weight of 457.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID163888903
Molecular FormulaC19H17ClFN9O2
Molecular Weight457.86 g/mol
Exact Mass457.12
IUPAC Name1-[[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
SMILESCOc1ccc(-n2ncnc2CNC(=O)NCc2ncnn2-c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C19H17ClFN9O2/c1-32-18-5-3-13(7-22-18)30-17(26-11-28-30)9-24-19(31)23-8-16-25-10-27-29(16)12-2-4-14(20)15(21)6-12/h2-7,10-11H,8-9H2,1H3,(H2,23,24,31)
InChIKeyPZVXHPXAGSKQRI-UHFFFAOYSA-N
XLogP2.04
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[5-(5-Chloropyridin-2-yl)-1-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 23110161
N-(2-chloro-3-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
CID 66857767
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
5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192958
5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 142391799
5-[3-[3-(2-Chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 146238476
N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide
CID 155789656
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)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(6-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
CID 164022637
3-[[2-(4-Chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-methyl-1-[[2-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
CID 164132917
3-(3-Chloro-4-fluorophenyl)-1-[[5-(difluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methoxy-3-pyridinyl)urea
CID 168206310
3-(3-Chloro-4-fluorophenyl)-1-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1-(6-methoxy-3-pyridinyl)urea
CID 168206316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2ncnc2CNC(=O)NCc2ncnn2-c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is PZVXHPXAGSKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN9O2/c1-32-18-5-3-13(7-22-18)30-17(26-11-28-30)9-24-19(31)23-8-16-25-10-27-29(16)12-2-4-14(20)15(21)6-12/h2-7,10-11H,8-9H2,1H3,(H2,23,24,31).
What are the key properties of 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?
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 has a molecular weight of 457.86 g/mol, XLogP of 2.04, 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)-1,2,4-triazol-3-yl]methyl]-3-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 163888903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).