3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C24H19Cl2FN4OS — CID 4666496

IUPAC3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19Cl2FN4OS/c1-15-2-9-19(10-3-15)31-22(13-28-23(32)17-6-11-20(25)21(26)12-17)29-30-24(31)33-14-16-4-7-18(27)8-5-16/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyRYNZQNJZRASOSQ-UHFFFAOYSA-N
MW501.41 g/mol
LogP6.24
Rot. Bonds7

About 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4666496) has the molecular formula C24H19Cl2FN4OS and a molecular weight of 501.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4666496
Molecular FormulaC24H19Cl2FN4OS
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19Cl2FN4OS/c1-15-2-9-19(10-3-15)31-22(13-28-23(32)17-6-11-20(25)21(26)12-17)29-30-24(31)33-14-16-4-7-18(27)8-5-16/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyRYNZQNJZRASOSQ-UHFFFAOYSA-N
XLogP6.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 4666496) is 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RYNZQNJZRASOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4OS/c1-15-2-9-19(10-3-15)31-22(13-28-23(32)17-6-11-20(25)21(26)12-17)29-30-24(31)33-14-16-4-7-18(27)8-5-16/h2-12H,13-14H2,1H3,(H,28,32).
What are the key properties of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 501.41 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4666496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).