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

C27H27FN4O3S — CID 10311389

IUPAC3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O3S/c1-34-23-8-5-7-22(16-23)32-25(30-31-27(32)36-18-19-10-12-21(28)13-11-19)14-15-26(33)29-17-20-6-3-4-9-24(20)35-2/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,33)
InChIKeyQADWEPHKUASMIJ-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.96
Rot. Bonds11

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

3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 10311389) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID10311389
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O3S/c1-34-23-8-5-7-22(16-23)32-25(30-31-27(32)36-18-19-10-12-21(28)13-11-19)14-15-26(33)29-17-20-6-3-4-9-24(20)35-2/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,33)
InChIKeyQADWEPHKUASMIJ-UHFFFAOYSA-N
XLogP4.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 11420822
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047333
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 67560588
3-[1-(3-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46295934
5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856012
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 10311389) is 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2SCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is QADWEPHKUASMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-34-23-8-5-7-22(16-23)32-25(30-31-27(32)36-18-19-10-12-21(28)13-11-19)14-15-26(33)29-17-20-6-3-4-9-24(20)35-2/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,33).
What are the key properties of 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 506.60 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 10311389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).