1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea

C25H23Cl2N5OS — CID 42746978

IUPAC1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1Cl
InChIInChI=1S/C25H23Cl2N5OS/c1-16-9-11-20(13-21(16)27)29-24(33)28-14-23-30-31-25(34-15-18-6-4-3-5-7-18)32(23)22-12-19(26)10-8-17(22)2/h3-13H,14-15H2,1-2H3,(H2,28,29,33)
InChIKeyIZOIPMADCKHFJJ-UHFFFAOYSA-N
MW512.47 g/mol
LogP6.80
Rot. Bonds7

About 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea

1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 42746978) has the molecular formula C25H23Cl2N5OS and a molecular weight of 512.47 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID42746978
Molecular FormulaC25H23Cl2N5OS
Molecular Weight512.47 g/mol
Exact Mass511.10
IUPAC Name1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1Cl
InChIInChI=1S/C25H23Cl2N5OS/c1-16-9-11-20(13-21(16)27)29-24(33)28-14-23-30-31-25(34-15-18-6-4-3-5-7-18)32(23)22-12-19(26)10-8-17(22)2/h3-13H,14-15H2,1-2H3,(H2,28,29,33)
InChIKeyIZOIPMADCKHFJJ-UHFFFAOYSA-N
XLogP6.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-ethylphenyl)urea
CID 42756471
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3464477
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea (CID 42746978) is 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)cc1Cl.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is IZOIPMADCKHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5OS/c1-16-9-11-20(13-21(16)27)29-24(33)28-14-23-30-31-25(34-15-18-6-4-3-5-7-18)32(23)22-12-19(26)10-8-17(22)2/h3-13H,14-15H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea?
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 512.47 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 42746978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).