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

C25H23BrClN5OS — CID 4290808

IUPAC1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)Nc2cccc(Br)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C25H23BrClN5OS/c1-16-6-3-4-7-18(16)15-34-25-31-30-23(32(25)22-13-20(27)11-10-17(22)2)14-28-24(33)29-21-9-5-8-19(26)12-21/h3-13H,14-15H2,1-2H3,(H2,28,29,33)
InChIKeySSUOINUSQHASMD-UHFFFAOYSA-N
MW556.92 g/mol
LogP6.91
Rot. Bonds7

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

1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 4290808) has the molecular formula C25H23BrClN5OS and a molecular weight of 556.92 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
PubChem CID4290808
Molecular FormulaC25H23BrClN5OS
Molecular Weight556.92 g/mol
Exact Mass555.05
IUPAC Name1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)Nc2cccc(Br)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C25H23BrClN5OS/c1-16-6-3-4-7-18(16)15-34-25-31-30-23(32(25)22-13-20(27)11-10-17(22)2)14-28-24(33)29-21-9-5-8-19(26)12-21/h3-13H,14-15H2,1-2H3,(H2,28,29,33)
InChIKeySSUOINUSQHASMD-UHFFFAOYSA-N
XLogP6.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3464477
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-ethylphenyl)urea
CID 42756471
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
CID 1065859
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
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-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065810

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea (CID 4290808) is 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea is Cc1ccccc1CSc1nnc(CNC(=O)Nc2cccc(Br)c2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is SSUOINUSQHASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5OS/c1-16-6-3-4-7-18(16)15-34-25-31-30-23(32(25)22-13-20(27)11-10-17(22)2)14-28-24(33)29-21-9-5-8-19(26)12-21/h3-13H,14-15H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 556.92 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 4290808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).