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

C25H22BrClN4OS — CID 44914102

IUPACN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H22BrClN4OS/c1-16-6-9-19(12-17(16)2)24(32)28-14-23-29-30-25(31(23)22-5-3-4-21(27)13-22)33-15-18-7-10-20(26)11-8-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyUFCZMWVERFZJAK-UHFFFAOYSA-N
MW541.90 g/mol
LogP6.52
Rot. Bonds7

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

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 44914102) has the molecular formula C25H22BrClN4OS and a molecular weight of 541.90 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID44914102
Molecular FormulaC25H22BrClN4OS
Molecular Weight541.90 g/mol
Exact Mass540.04
IUPAC NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H22BrClN4OS/c1-16-6-9-19(12-17(16)2)24(32)28-14-23-29-30-25(31(23)22-5-3-4-21(27)13-22)33-15-18-7-10-20(26)11-8-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyUFCZMWVERFZJAK-UHFFFAOYSA-N
XLogP6.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911183
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 44913939
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 44914102) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)cc1C.
What is the InChIKey of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is UFCZMWVERFZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4OS/c1-16-6-9-19(12-17(16)2)24(32)28-14-23-29-30-25(31(23)22-5-3-4-21(27)13-22)33-15-18-7-10-20(26)11-8-18/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 541.90 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44914102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).