N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine

C24H24ClN5OS — CID 26348253

IUPACN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H24ClN5OS/c1-29(15-19-5-3-8-22(13-19)31-2)16-23-27-28-24(32-17-18-9-11-26-12-10-18)30(23)21-7-4-6-20(25)14-21/h3-14H,15-17H2,1-2H3
InChIKeyVMLVAWQCGZIVBO-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.25
Rot. Bonds9

About N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine

N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine (PubChem CID 26348253) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
PubChem CID26348253
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC NameN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H24ClN5OS/c1-29(15-19-5-3-8-22(13-19)31-2)16-23-27-28-24(32-17-18-9-11-26-12-10-18)30(23)21-7-4-6-20(25)14-21/h3-14H,15-17H2,1-2H3
InChIKeyVMLVAWQCGZIVBO-UHFFFAOYSA-N
XLogP5.25
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 42441215
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26354410
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(2-prop-2-enoxyphenyl)methanamine
CID 118754728
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 26349940
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 2039727
1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42429778
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42481113
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 1064990
6-[[4-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4068478

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine (CID 26348253) is N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine is COc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is VMLVAWQCGZIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-29(15-19-5-3-8-22(13-19)31-2)16-23-27-28-24(32-17-18-9-11-26-12-10-18)30(23)21-7-4-6-20(25)14-21/h3-14H,15-17H2,1-2H3.
What are the key properties of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine?
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 466.01 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 26348253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).