N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide

C21H16BrCl2N5OS — CID 43837307

IUPACN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)sc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C21H16BrCl2N5OS/c1-11-18(10-13-3-8-16(22)17(24)9-13)31-21(25-11)26-20(30)19-12(2)29(28-27-19)15-6-4-14(23)5-7-15/h3-9H,10H2,1-2H3,(H,25,26,30)
InChIKeyHWWWKFUEKSNXCH-UHFFFAOYSA-N
MW537.27 g/mol
LogP6.25
Rot. Bonds5

About N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 43837307) has the molecular formula C21H16BrCl2N5OS and a molecular weight of 537.27 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID43837307
Molecular FormulaC21H16BrCl2N5OS
Molecular Weight537.27 g/mol
Exact Mass534.96
IUPAC NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)sc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C21H16BrCl2N5OS/c1-11-18(10-13-3-8-16(22)17(24)9-13)31-21(25-11)26-20(30)19-12(2)29(28-27-19)15-6-4-14(23)5-7-15/h3-9H,10H2,1-2H3,(H,25,26,30)
InChIKeyHWWWKFUEKSNXCH-UHFFFAOYSA-N
XLogP6.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 43837208
1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
CID 43837337
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837274
N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43837319
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 43837019
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 43836582
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836600
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 43837240
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43836942
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
CID 43836798
N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(tetrazol-1-yl)benzamide
CID 43837031

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 43837307) is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide is Cc1nc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)sc1Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is HWWWKFUEKSNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2N5OS/c1-11-18(10-13-3-8-16(22)17(24)9-13)31-21(25-11)26-20(30)19-12(2)29(28-27-19)15-6-4-14(23)5-7-15/h3-9H,10H2,1-2H3,(H,25,26,30).
What are the key properties of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 537.27 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 43837307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).