1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea

C32H29Cl2N5OS — CID 5227992

IUPAC1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C32H29Cl2N5OS/c1-21-13-15-27(22(2)17-21)35-31(40)36-28(18-23-9-5-3-6-10-23)30-37-38-32(41-20-24-11-7-4-8-12-24)39(30)29-16-14-25(33)19-26(29)34/h3-17,19,28H,18,20H2,1-2H3,(H2,35,36,40)
InChIKeyAYVQESDSTDQXEK-UHFFFAOYSA-N
MW602.59 g/mol
LogP8.59
Rot. Bonds9

About 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea (PubChem CID 5227992) has the molecular formula C32H29Cl2N5OS and a molecular weight of 602.59 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
PubChem CID5227992
Molecular FormulaC32H29Cl2N5OS
Molecular Weight602.59 g/mol
Exact Mass601.15
IUPAC Name1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C32H29Cl2N5OS/c1-21-13-15-27(22(2)17-21)35-31(40)36-28(18-23-9-5-3-6-10-23)30-37-38-32(41-20-24-11-7-4-8-12-24)39(30)29-16-14-25(33)19-26(29)34/h3-17,19,28H,18,20H2,1-2H3,(H2,35,36,40)
InChIKeyAYVQESDSTDQXEK-UHFFFAOYSA-N
XLogP8.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 5116392
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
CID 42747040
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 3964963
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
CID 4274572
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
CID 42746726
1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 4565881
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
CID 3968057
1-tert-butyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3273537

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea (CID 5227992) is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea?
The InChIKey is AYVQESDSTDQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5OS/c1-21-13-15-27(22(2)17-21)35-31(40)36-28(18-23-9-5-3-6-10-23)30-37-38-32(41-20-24-11-7-4-8-12-24)39(30)29-16-14-25(33)19-26(29)34/h3-17,19,28H,18,20H2,1-2H3,(H2,35,36,40).
What are the key properties of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea?
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 602.59 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 5227992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).