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

C32H28N6OS — CID 98426007

IUPAC1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2[C@H](Cc2ccccc2)NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C32H28N6OS/c1-23-15-17-28(18-16-23)38-30(36-37-32(38)40-22-25-11-6-3-7-12-25)29(20-24-9-4-2-5-10-24)35-31(39)34-27-14-8-13-26(19-27)21-33/h2-19,29H,20,22H2,1H3,(H2,34,35,39)/t29-/m0/s1
InChIKeyAIRDMINRVVSDJT-LJAQVGFWSA-N
MW544.68 g/mol
LogP6.85
Rot. Bonds9

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

1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea (PubChem CID 98426007) has the molecular formula C32H28N6OS and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
PubChem CID98426007
Molecular FormulaC32H28N6OS
Molecular Weight544.68 g/mol
Exact Mass544.20
IUPAC Name1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2[C@H](Cc2ccccc2)NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C32H28N6OS/c1-23-15-17-28(18-16-23)38-30(36-37-32(38)40-22-25-11-6-3-7-12-25)29(20-24-9-4-2-5-10-24)35-31(39)34-27-14-8-13-26(19-27)21-33/h2-19,29H,20,22H2,1H3,(H2,34,35,39)/t29-/m0/s1
InChIKeyAIRDMINRVVSDJT-LJAQVGFWSA-N
XLogP6.85
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
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-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3679475
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-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188
2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 3998040
1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42747035
1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 4004931
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea (CID 98426007) is 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea is Cc1ccc(-n2c(SCc3ccccc3)nnc2[C@H](Cc2ccccc2)NC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea?
The InChIKey is AIRDMINRVVSDJT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N6OS/c1-23-15-17-28(18-16-23)38-30(36-37-32(38)40-22-25-11-6-3-7-12-25)29(20-24-9-4-2-5-10-24)35-31(39)34-27-14-8-13-26(19-27)21-33/h2-19,29H,20,22H2,1H3,(H2,34,35,39)/t29-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea?
1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea has a molecular weight of 544.68 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 98426007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).