1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea

C26H25ClFN5O2S — CID 42660218

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H25ClFN5O2S/c1-16-7-10-20(11-8-16)33-24(17(2)29-25(34)30-19-9-12-23(28)22(27)14-19)31-32-26(33)36-15-18-5-4-6-21(13-18)35-3/h4-14,17H,15H2,1-3H3,(H2,29,30,34)
InChIKeyXLNPHDBLIVITRI-UHFFFAOYSA-N
MW526.04 g/mol
LogP6.55
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 42660218) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID42660218
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H25ClFN5O2S/c1-16-7-10-20(11-8-16)33-24(17(2)29-25(34)30-19-9-12-23(28)22(27)14-19)31-32-26(33)36-15-18-5-4-6-21(13-18)35-3/h4-14,17H,15H2,1-3H3,(H2,29,30,34)
InChIKeyXLNPHDBLIVITRI-UHFFFAOYSA-N
XLogP6.55
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 42753419
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4267765
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 42660218) is 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea is COc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is XLNPHDBLIVITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c1-16-7-10-20(11-8-16)33-24(17(2)29-25(34)30-19-9-12-23(28)22(27)14-19)31-32-26(33)36-15-18-5-4-6-21(13-18)35-3/h4-14,17H,15H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 526.04 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 42660218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).