N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19BrN4O2S — CID 1005799

IUPACN-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN4O2S/c1-3-26-17-10-8-16(9-11-17)24-13(2)22-23-19(24)27-12-18(25)21-15-6-4-14(20)5-7-15/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeyGVPSKZMOPDHCKK-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.47
Rot. Bonds7

About N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1005799) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1005799
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC NameN-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN4O2S/c1-3-26-17-10-8-16(9-11-17)24-13(2)22-23-19(24)27-12-18(25)21-15-6-4-14(20)5-7-15/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeyGVPSKZMOPDHCKK-UHFFFAOYSA-N
XLogP4.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 126112019
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375838
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
N-(4-bromophenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3543393
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126114991
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
N-(4-ethoxyphenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716111
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 44911769

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1005799) is N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GVPSKZMOPDHCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-3-26-17-10-8-16(9-11-17)24-13(2)22-23-19(24)27-12-18(25)21-15-6-4-14(20)5-7-15/h4-11H,3,12H2,1-2H3,(H,21,25).
What are the key properties of N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.36 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1005799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).