N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide

C27H26Cl2N4O2S — CID 42756201

IUPACN-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C27H26Cl2N4O2S/c1-3-22(19-9-5-4-6-10-19)26(34)30-16-25-31-32-27(33(25)24-13-12-20(28)15-23(24)29)36-17-18-8-7-11-21(14-18)35-2/h4-15,22H,3,16-17H2,1-2H3,(H,30,34)
InChIKeyPSBRZYPTULZKLT-UHFFFAOYSA-N
MW541.50 g/mol
LogP6.68
Rot. Bonds10

About N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide

N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (PubChem CID 42756201) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
PubChem CID42756201
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC NameN-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C27H26Cl2N4O2S/c1-3-22(19-9-5-4-6-10-19)26(34)30-16-25-31-32-27(33(25)24-13-12-20(28)15-23(24)29)36-17-18-8-7-11-21(14-18)35-2/h4-15,22H,3,16-17H2,1-2H3,(H,30,34)
InChIKeyPSBRZYPTULZKLT-UHFFFAOYSA-N
XLogP6.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 1064990
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3353934
1-cyclohexyl-3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 3508802
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (CID 42756201) is N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide is CCC(C(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The InChIKey is PSBRZYPTULZKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-3-22(19-9-5-4-6-10-19)26(34)30-16-25-31-32-27(33(25)24-13-12-20(28)15-23(24)29)36-17-18-8-7-11-21(14-18)35-2/h4-15,22H,3,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide has a molecular weight of 541.50 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 42756201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).