N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H16BrClN4OS — CID 19717049

IUPACN-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1C
InChIInChI=1S/C14H16BrClN4OS/c1-8(2)13-18-19-14(20(13)3)22-7-12(21)17-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,21)
InChIKeyKLPZRRCQYWEGMM-UHFFFAOYSA-N
MW403.73 g/mol
LogP4.09
Rot. Bonds5

About N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19717049) has the molecular formula C14H16BrClN4OS and a molecular weight of 403.73 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19717049
Molecular FormulaC14H16BrClN4OS
Molecular Weight403.73 g/mol
Exact Mass401.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1C
InChIInChI=1S/C14H16BrClN4OS/c1-8(2)13-18-19-14(20(13)3)22-7-12(21)17-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,21)
InChIKeyKLPZRRCQYWEGMM-UHFFFAOYSA-N
XLogP4.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641085
N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126355762
N-(3,5-dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857040
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126352242
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361226
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883676
2,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368320
N-(2,4-dimethoxyphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451361
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126371425
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883677
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868177

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19717049) is N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1C.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KLPZRRCQYWEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4OS/c1-8(2)13-18-19-14(20(13)3)22-7-12(21)17-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,21).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 403.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19717049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).