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

C23H23ClN4O2S — CID 26352245

IUPACN-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
SMILESCOc1cccc(-n2c(CN(C)Cc3ccco3)nnc2SCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H23ClN4O2S/c1-27(14-21-10-5-11-30-21)15-22-25-26-23(31-16-17-6-3-7-18(24)12-17)28(22)19-8-4-9-20(13-19)29-2/h3-13H,14-16H2,1-2H3
InChIKeyCNLQUQOQRXXIPO-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.45
Rot. Bonds9

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

N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine (PubChem CID 26352245) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
PubChem CID26352245
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC NameN-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
SMILESCOc1cccc(-n2c(CN(C)Cc3ccco3)nnc2SCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H23ClN4O2S/c1-27(14-21-10-5-11-30-21)15-22-25-26-23(31-16-17-6-3-7-18(24)12-17)28(22)19-8-4-9-20(13-19)29-2/h3-13H,14-16H2,1-2H3
InChIKeyCNLQUQOQRXXIPO-UHFFFAOYSA-N
XLogP5.45
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.45
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]-1-(furan-2-yl)-N-methylmethanamine
CID 26354410
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26278622
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
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
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
3-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 3836724
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
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-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine?
The IUPAC name of N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine (CID 26352245) is N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine is COc1cccc(-n2c(CN(C)Cc3ccco3)nnc2SCc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine?
The InChIKey is CNLQUQOQRXXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-27(14-21-10-5-11-30-21)15-22-25-26-23(31-16-17-6-3-7-18(24)12-17)28(22)19-8-4-9-20(13-19)29-2/h3-13H,14-16H2,1-2H3.
What are the key properties of N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine?
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine has a molecular weight of 454.98 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine is sourced from PubChem (CID 26352245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).