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

C27H25Cl2FN4OS — CID 4648197

IUPAC4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C27H25Cl2FN4OS/c1-2-3-4-18-5-9-20(10-6-18)26(35)31-16-25-32-33-27(36-17-19-7-12-22(30)13-8-19)34(25)24-15-21(28)11-14-23(24)29/h5-15H,2-4,16-17H2,1H3,(H,31,35)
InChIKeyMQEPBSRMKWJBRY-UHFFFAOYSA-N
MW543.50 g/mol
LogP7.28
Rot. Bonds10

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

4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4648197) has the molecular formula C27H25Cl2FN4OS and a molecular weight of 543.50 g/mol. Its IUPAC name is 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4648197
Molecular FormulaC27H25Cl2FN4OS
Molecular Weight543.50 g/mol
Exact Mass542.11
IUPAC Name4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C27H25Cl2FN4OS/c1-2-3-4-18-5-9-20(10-6-18)26(35)31-16-25-32-33-27(36-17-19-7-12-22(30)13-8-19)34(25)24-15-21(28)11-14-23(24)29/h5-15H,2-4,16-17H2,1H3,(H,31,35)
InChIKeyMQEPBSRMKWJBRY-UHFFFAOYSA-N
XLogP7.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 3413016
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 4590592
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 5178265
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 4648197) is 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is CCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MQEPBSRMKWJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4OS/c1-2-3-4-18-5-9-20(10-6-18)26(35)31-16-25-32-33-27(36-17-19-7-12-22(30)13-8-19)34(25)24-15-21(28)11-14-23(24)29/h5-15H,2-4,16-17H2,1H3,(H,31,35).
What are the key properties of 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 543.50 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).