N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide

C25H21Cl2FN4OS — CID 42746083

IUPACN-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)c3cccc(F)c3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H21Cl2FN4OS/c1-15-5-3-6-17(11-15)14-34-25-31-30-23(32(25)22-10-9-19(26)13-21(22)27)16(2)29-24(33)18-7-4-8-20(28)12-18/h3-13,16H,14H2,1-2H3,(H,29,33)
InChIKeyOWEDSMOYZVQVAH-UHFFFAOYSA-N
MW515.44 g/mol
LogP6.80
Rot. Bonds7

About N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide (PubChem CID 42746083) has the molecular formula C25H21Cl2FN4OS and a molecular weight of 515.44 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide
PubChem CID42746083
Molecular FormulaC25H21Cl2FN4OS
Molecular Weight515.44 g/mol
Exact Mass514.08
IUPAC NameN-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)c3cccc(F)c3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H21Cl2FN4OS/c1-15-5-3-6-17(11-15)14-34-25-31-30-23(32(25)22-10-9-19(26)13-21(22)27)16(2)29-24(33)18-7-4-8-20(28)12-18/h3-13,16H,14H2,1-2H3,(H,29,33)
InChIKeyOWEDSMOYZVQVAH-UHFFFAOYSA-N
XLogP6.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 42748680
N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42746077
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide
CID 42745969
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42748671
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide
CID 42746010
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4649650
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 5116392
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide (CID 42746083) is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide is Cc1cccc(CSc2nnc(C(C)NC(=O)c3cccc(F)c3)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide?
The InChIKey is OWEDSMOYZVQVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4OS/c1-15-5-3-6-17(11-15)14-34-25-31-30-23(32(25)22-10-9-19(26)13-21(22)27)16(2)29-24(33)18-7-4-8-20(28)12-18/h3-13,16H,14H2,1-2H3,(H,29,33).
What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide?
N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide has a molecular weight of 515.44 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 42746083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).