4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C26H24BrClN4OS — CID 3952809

IUPAC4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1nnc(C(C)NC(=O)c2ccc(Br)cc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C26H24BrClN4OS/c1-16-6-4-5-7-20(16)15-34-26-31-30-24(32(26)23-14-22(28)13-8-17(23)2)18(3)29-25(33)19-9-11-21(27)12-10-19/h4-14,18H,15H2,1-3H3,(H,29,33)
InChIKeyJOVVMGNWCQWYOV-UHFFFAOYSA-N
MW555.93 g/mol
LogP7.08
Rot. Bonds7

About 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3952809) has the molecular formula C26H24BrClN4OS and a molecular weight of 555.93 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3952809
Molecular FormulaC26H24BrClN4OS
Molecular Weight555.93 g/mol
Exact Mass554.05
IUPAC Name4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1nnc(C(C)NC(=O)c2ccc(Br)cc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C26H24BrClN4OS/c1-16-6-4-5-7-20(16)15-34-26-31-30-24(32(26)23-14-22(28)13-8-17(23)2)18(3)29-25(33)19-9-11-21(27)12-10-19/h4-14,18H,15H2,1-3H3,(H,29,33)
InChIKeyJOVVMGNWCQWYOV-UHFFFAOYSA-N
XLogP7.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.93
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3620578
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4649650
2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5219087
3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea
CID 4542461
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4543888
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
CID 3973025
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea
CID 42753414
2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3302940
1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea
CID 42660187
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea
CID 42753404
1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3952809) is 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)c2ccc(Br)cc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is JOVVMGNWCQWYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4OS/c1-16-6-4-5-7-20(16)15-34-26-31-30-24(32(26)23-14-22(28)13-8-17(23)2)18(3)29-25(33)19-9-11-21(27)12-10-19/h4-14,18H,15H2,1-3H3,(H,29,33).
What are the key properties of 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 555.93 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3952809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).