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

C26H26ClN5O2S — CID 3524103

IUPAC1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H26ClN5O2S/c1-17-7-13-22(14-8-17)32-24(18(2)28-25(33)29-21-11-9-20(27)10-12-21)30-31-26(32)35-16-19-5-4-6-23(15-19)34-3/h4-15,18H,16H2,1-3H3,(H2,28,29,33)
InChIKeyWKGXTTMGNMIFNK-UHFFFAOYSA-N
MW508.05 g/mol
LogP6.41
Rot. Bonds8

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

1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 3524103) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID3524103
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H26ClN5O2S/c1-17-7-13-22(14-8-17)32-24(18(2)28-25(33)29-21-11-9-20(27)10-12-21)30-31-26(32)35-16-19-5-4-6-23(15-19)34-3/h4-15,18H,16H2,1-3H3,(H2,28,29,33)
InChIKeyWKGXTTMGNMIFNK-UHFFFAOYSA-N
XLogP6.41
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42660218
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
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
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4267765
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
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-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 3524103) is 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-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(Cl)cc3)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is WKGXTTMGNMIFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-17-7-13-22(14-8-17)32-24(18(2)28-25(33)29-21-11-9-20(27)10-12-21)30-31-26(32)35-16-19-5-4-6-23(15-19)34-3/h4-15,18H,16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 508.05 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 3524103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).