1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea

C25H23FN8O2 — CID 170231246

IUPAC1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccc(-n2nc(C)nc2CNC(=O)NCc2ncnn2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-16-31-24(34(32-16)20-9-10-22(36-2)21(26)12-20)14-28-25(35)27-13-23-29-15-30-33(23)19-8-7-17-5-3-4-6-18(17)11-19/h3-12,15H,13-14H2,1-2H3,(H2,27,28,35)
InChIKeyPAQWLTSJEXFUHS-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.46
Rot. Bonds7

About 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea

1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 170231246) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID170231246
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccc(-n2nc(C)nc2CNC(=O)NCc2ncnn2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-16-31-24(34(32-16)20-9-10-22(36-2)21(26)12-20)14-28-25(35)27-13-23-29-15-30-33(23)19-8-7-17-5-3-4-6-18(17)11-19/h3-12,15H,13-14H2,1-2H3,(H2,27,28,35)
InChIKeyPAQWLTSJEXFUHS-UHFFFAOYSA-N
XLogP3.46
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea
CID 169041913
1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 163889727
1,3-bis[(5-methyl-2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
CID 169041928
[2-(3-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanamine
CID 169041735
1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-[[2-(1-methylindazol-5-yl)-1,2,4-triazol-3-yl]methyl]urea
CID 169041846
3-fluoro-4-methoxy-N-(2-naphthalen-2-yloxyethyl)benzamide
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1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
2-(3-fluoro-4-methoxyphenyl)-N-(1-naphthalen-2-ylethyl)acetamide
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1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807302
2-[(3-fluoro-4-methoxyphenyl)methyl]naphthalene
CID 132602819
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 78882590
3-fluoro-4-methoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 86992268

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 170231246) is 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea is COc1ccc(-n2nc(C)nc2CNC(=O)NCc2ncnn2-c2ccc3ccccc3c2)cc1F.
What is the InChIKey of 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is PAQWLTSJEXFUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-16-31-24(34(32-16)20-9-10-22(36-2)21(26)12-20)14-28-25(35)27-13-23-29-15-30-33(23)19-8-7-17-5-3-4-6-18(17)11-19/h3-12,15H,13-14H2,1-2H3,(H2,27,28,35).
What are the key properties of 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea?
1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 486.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[(2-naphthalen-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 170231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).