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

C26H25Cl2N5O4S — CID 1065956

IUPAC1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3cc(OC)cc(OC)c3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C26H25Cl2N5O4S/c1-35-19-6-4-5-16(9-19)15-38-26-32-31-24(33(26)23-10-17(27)7-8-22(23)28)14-29-25(34)30-18-11-20(36-2)13-21(12-18)37-3/h4-13H,14-15H2,1-3H3,(H2,29,30,34)
InChIKeyYMOWGQPEXZVPAN-UHFFFAOYSA-N
MW574.49 g/mol
LogP6.21
Rot. Bonds10

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

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 1065956) has the molecular formula C26H25Cl2N5O4S and a molecular weight of 574.49 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID1065956
Molecular FormulaC26H25Cl2N5O4S
Molecular Weight574.49 g/mol
Exact Mass573.10
IUPAC Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3cc(OC)cc(OC)c3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C26H25Cl2N5O4S/c1-35-19-6-4-5-16(9-19)15-38-26-32-31-24(33(26)23-10-17(27)7-8-22(23)28)14-29-25(34)30-18-11-20(36-2)13-21(12-18)37-3/h4-13H,14-15H2,1-3H3,(H2,29,30,34)
InChIKeyYMOWGQPEXZVPAN-UHFFFAOYSA-N
XLogP6.21
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-nitrophenyl)urea
CID 3989437
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
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-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870
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-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3968206

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-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea (CID 1065956) is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea is COc1cccc(CSc2nnc(CNC(=O)Nc3cc(OC)cc(OC)c3)n2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is YMOWGQPEXZVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4S/c1-35-19-6-4-5-16(9-19)15-38-26-32-31-24(33(26)23-10-17(27)7-8-22(23)28)14-29-25(34)30-18-11-20(36-2)13-21(12-18)37-3/h4-13H,14-15H2,1-3H3,(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-(3,5-dimethoxyphenyl)urea?
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 574.49 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 1065956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).