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

C32H31N5O2S — CID 3893592

IUPAC1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C32H31N5O2S/c1-23-16-18-27(19-17-23)37-30(35-36-32(37)40-22-25-12-7-4-8-13-25)29(20-24-10-5-3-6-11-24)34-31(38)33-26-14-9-15-28(21-26)39-2/h3-19,21,29H,20,22H2,1-2H3,(H2,33,34,38)
InChIKeyBPYCTAQJTFPMQZ-UHFFFAOYSA-N
MW549.70 g/mol
LogP6.98
Rot. Bonds10

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

1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea (PubChem CID 3893592) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
PubChem CID3893592
Molecular FormulaC32H31N5O2S
Molecular Weight549.70 g/mol
Exact Mass549.22
IUPAC Name1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C32H31N5O2S/c1-23-16-18-27(19-17-23)37-30(35-36-32(37)40-22-25-12-7-4-8-13-25)29(20-24-10-5-3-6-11-24)34-31(38)33-26-14-9-15-28(21-26)39-2/h3-19,21,29H,20,22H2,1-2H3,(H2,33,34,38)
InChIKeyBPYCTAQJTFPMQZ-UHFFFAOYSA-N
XLogP6.98
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
CID 98426007
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336
1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3679475
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea (CID 3893592) is 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea?
The InChIKey is BPYCTAQJTFPMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-23-16-18-27(19-17-23)37-30(35-36-32(37)40-22-25-12-7-4-8-13-25)29(20-24-10-5-3-6-11-24)34-31(38)33-26-14-9-15-28(21-26)39-2/h3-19,21,29H,20,22H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea?
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea has a molecular weight of 549.70 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 3893592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).