2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

C32H28BrN5O3S — CID 5042351

IUPAC2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(NC(=O)c5ccccc5Br)cc4)n3C)cc2)cc1
InChIInChI=1S/C32H28BrN5O3S/c1-3-41-26-18-16-25(17-19-26)34-30(39)23-10-8-21(9-11-23)20-42-32-37-36-29(38(32)2)22-12-14-24(15-13-22)35-31(40)27-6-4-5-7-28(27)33/h4-19H,3,20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyBPDUNGSRHQPDDE-UHFFFAOYSA-N
MW642.58 g/mol
LogP7.44
Rot. Bonds10

About 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 5042351) has the molecular formula C32H28BrN5O3S and a molecular weight of 642.58 g/mol. Its IUPAC name is 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID5042351
Molecular FormulaC32H28BrN5O3S
Molecular Weight642.58 g/mol
Exact Mass641.11
IUPAC Name2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(NC(=O)c5ccccc5Br)cc4)n3C)cc2)cc1
InChIInChI=1S/C32H28BrN5O3S/c1-3-41-26-18-16-25(17-19-26)34-30(39)23-10-8-21(9-11-23)20-42-32-37-36-29(38(32)2)22-12-14-24(15-13-22)35-31(40)27-6-4-5-7-28(27)33/h4-19H,3,20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyBPDUNGSRHQPDDE-UHFFFAOYSA-N
XLogP7.44
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 3953735
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2959851
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643149
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 6290266
2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2920611
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4211880
2-bromo-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 3704326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 5042351) is 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is CCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(NC(=O)c5ccccc5Br)cc4)n3C)cc2)cc1.
What is the InChIKey of 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is BPDUNGSRHQPDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN5O3S/c1-3-41-26-18-16-25(17-19-26)34-30(39)23-10-8-21(9-11-23)20-42-32-37-36-29(38(32)2)22-12-14-24(15-13-22)35-31(40)27-6-4-5-7-28(27)33/h4-19H,3,20H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 642.58 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 5042351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).