1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea

C26H25Cl2N5O3S — CID 3461751

IUPAC1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N5O3S/c1-3-36-23-10-5-4-9-21(23)30-25(34)29-15-24-31-32-26(33(24)22-14-18(27)11-12-20(22)28)37-16-17-7-6-8-19(13-17)35-2/h4-14H,3,15-16H2,1-2H3,(H2,29,30,34)
InChIKeyOASPTIPJMVWPTD-UHFFFAOYSA-N
MW558.49 g/mol
LogP6.60
Rot. Bonds10

About 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea (PubChem CID 3461751) has the molecular formula C26H25Cl2N5O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
PubChem CID3461751
Molecular FormulaC26H25Cl2N5O3S
Molecular Weight558.49 g/mol
Exact Mass557.11
IUPAC Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N5O3S/c1-3-36-23-10-5-4-9-21(23)30-25(34)29-15-24-31-32-26(33(24)22-14-18(27)11-12-20(22)28)37-16-17-7-6-8-19(13-17)35-2/h4-14H,3,15-16H2,1-2H3,(H2,29,30,34)
InChIKeyOASPTIPJMVWPTD-UHFFFAOYSA-N
XLogP6.60
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 4643351
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3968206
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 3989437
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 3901041
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 42746935
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42756201

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea (CID 3461751) is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea?
The InChIKey is OASPTIPJMVWPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3S/c1-3-36-23-10-5-4-9-21(23)30-25(34)29-15-24-31-32-26(33(24)22-14-18(27)11-12-20(22)28)37-16-17-7-6-8-19(13-17)35-2/h4-14H,3,15-16H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea?
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 558.49 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 3461751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).