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

C29H30BrFN4O4S — CID 44914251

IUPACN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(F)cc2)cc(OCC)c1OCC
InChIInChI=1S/C29H30BrFN4O4S/c1-4-37-24-15-20(16-25(38-5-2)27(24)39-6-3)28(36)32-17-26-33-34-29(35(26)23-13-11-22(31)12-14-23)40-18-19-7-9-21(30)10-8-19/h7-16H,4-6,17-18H2,1-3H3,(H,32,36)
InChIKeyBQRWHBXRUMQJDW-UHFFFAOYSA-N
MW629.55 g/mol
LogP6.59
Rot. Bonds13

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

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 44914251) has the molecular formula C29H30BrFN4O4S and a molecular weight of 629.55 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID44914251
Molecular FormulaC29H30BrFN4O4S
Molecular Weight629.55 g/mol
Exact Mass628.12
IUPAC NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(F)cc2)cc(OCC)c1OCC
InChIInChI=1S/C29H30BrFN4O4S/c1-4-37-24-15-20(16-25(38-5-2)27(24)39-6-3)28(36)32-17-26-33-34-29(35(26)23-13-11-22(31)12-14-23)40-18-19-7-9-21(30)10-8-19/h7-16H,4-6,17-18H2,1-3H3,(H,32,36)
InChIKeyBQRWHBXRUMQJDW-UHFFFAOYSA-N
XLogP6.59
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746298
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 3354909
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 44914251) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(F)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is BQRWHBXRUMQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN4O4S/c1-4-37-24-15-20(16-25(38-5-2)27(24)39-6-3)28(36)32-17-26-33-34-29(35(26)23-13-11-22(31)12-14-23)40-18-19-7-9-21(30)10-8-19/h7-16H,4-6,17-18H2,1-3H3,(H,32,36).
What are the key properties of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 629.55 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44914251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).