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

C31H25Cl2FN4OS — CID 42746747

IUPAC4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H25Cl2FN4OS/c1-20-7-12-25(33)18-28(20)38-29(36-37-31(38)40-19-22-8-15-26(34)16-9-22)27(17-21-5-3-2-4-6-21)35-30(39)23-10-13-24(32)14-11-23/h2-16,18,27H,17,19H2,1H3,(H,35,39)
InChIKeyMGIPKTHLLTXLLE-UHFFFAOYSA-N
MW591.54 g/mol
LogP8.03
Rot. Bonds9

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

4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (PubChem CID 42746747) has the molecular formula C31H25Cl2FN4OS and a molecular weight of 591.54 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
PubChem CID42746747
Molecular FormulaC31H25Cl2FN4OS
Molecular Weight591.54 g/mol
Exact Mass590.11
IUPAC Name4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H25Cl2FN4OS/c1-20-7-12-25(33)18-28(20)38-29(36-37-31(38)40-19-22-8-15-26(34)16-9-22)27(17-21-5-3-2-4-6-21)35-30(39)23-10-13-24(32)14-11-23/h2-16,18,27H,17,19H2,1H3,(H,35,39)
InChIKeyMGIPKTHLLTXLLE-UHFFFAOYSA-N
XLogP8.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 5200946
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 3993598
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
CID 3531073
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 42746748
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 42746155
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 3964963
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
1-tert-butyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3273537
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 42750959
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 42746767
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (CID 42746747) is 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is Cc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The InChIKey is MGIPKTHLLTXLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN4OS/c1-20-7-12-25(33)18-28(20)38-29(36-37-31(38)40-19-22-8-15-26(34)16-9-22)27(17-21-5-3-2-4-6-21)35-30(39)23-10-13-24(32)14-11-23/h2-16,18,27H,17,19H2,1H3,(H,35,39).
What are the key properties of 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide has a molecular weight of 591.54 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 42746747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).