N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H16BrClN6O3S — CID 4295958

IUPACN-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN6O3S/c22-12-1-5-14(6-2-12)24-19(31)11-33-21-28-27-17(9-15-10-18(30)26-20(32)25-15)29(21)16-7-3-13(23)4-8-16/h1-8,10H,9,11H2,(H,24,31)(H2,25,26,30,32)
InChIKeyBQWDMFBWWRSRFL-UHFFFAOYSA-N
MW547.82 g/mol
LogP3.38
Rot. Bonds7

About N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4295958) has the molecular formula C21H16BrClN6O3S and a molecular weight of 547.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4295958
Molecular FormulaC21H16BrClN6O3S
Molecular Weight547.82 g/mol
Exact Mass545.99
IUPAC NameN-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN6O3S/c22-12-1-5-14(6-2-12)24-19(31)11-33-21-28-27-17(9-15-10-18(30)26-20(32)25-15)29(21)16-7-3-13(23)4-8-16/h1-8,10H,9,11H2,(H,24,31)(H2,25,26,30,32)
InChIKeyBQWDMFBWWRSRFL-UHFFFAOYSA-N
XLogP3.38
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.82
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3462073
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5142137
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4193890
6-[[4-(4-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3573018
6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4143484
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4531478
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4231183
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4103231
6-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4050692
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4079533
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4295958) is N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BQWDMFBWWRSRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN6O3S/c22-12-1-5-14(6-2-12)24-19(31)11-33-21-28-27-17(9-15-10-18(30)26-20(32)25-15)29(21)16-7-3-13(23)4-8-16/h1-8,10H,9,11H2,(H,24,31)(H2,25,26,30,32).
What are the key properties of N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 547.82 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4295958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).