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

C25H22Br2N4O3S — CID 44914178

IUPACN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H22Br2N4O3S/c1-33-21-11-17(12-22(13-21)34-2)24(32)28-14-23-29-30-25(31(23)20-9-7-19(27)8-10-20)35-15-16-3-5-18(26)6-4-16/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyNHLCYTUGWUCTAC-UHFFFAOYSA-N
MW618.35 g/mol
LogP6.03
Rot. Bonds9

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

N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 44914178) has the molecular formula C25H22Br2N4O3S and a molecular weight of 618.35 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID44914178
Molecular FormulaC25H22Br2N4O3S
Molecular Weight618.35 g/mol
Exact Mass615.98
IUPAC NameN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H22Br2N4O3S/c1-33-21-11-17(12-22(13-21)34-2)24(32)28-14-23-29-30-25(31(23)20-9-7-19(27)8-10-20)35-15-16-3-5-18(26)6-4-16/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyNHLCYTUGWUCTAC-UHFFFAOYSA-N
XLogP6.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914251
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3311899
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 44914321
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 44914178) is N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is NHLCYTUGWUCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N4O3S/c1-33-21-11-17(12-22(13-21)34-2)24(32)28-14-23-29-30-25(31(23)20-9-7-19(27)8-10-20)35-15-16-3-5-18(26)6-4-16/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 618.35 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 44914178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).