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

C15H13ClN6O3S — CID 3462073

IUPAC2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6O3S/c16-8-1-3-10(4-2-8)22-12(20-21-15(22)26-7-11(17)23)5-9-6-13(24)19-14(25)18-9/h1-4,6H,5,7H2,(H2,17,23)(H2,18,19,24,25)
InChIKeyBERYAGXONNBGBD-UHFFFAOYSA-N
MW392.83 g/mol
LogP0.47
Rot. Bonds6

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

2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3462073) has the molecular formula C15H13ClN6O3S and a molecular weight of 392.83 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3462073
Molecular FormulaC15H13ClN6O3S
Molecular Weight392.83 g/mol
Exact Mass392.05
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6O3S/c16-8-1-3-10(4-2-8)22-12(20-21-15(22)26-7-11(17)23)5-9-6-13(24)19-14(25)18-9/h1-4,6H,5,7H2,(H2,17,23)(H2,18,19,24,25)
InChIKeyBERYAGXONNBGBD-UHFFFAOYSA-N
XLogP0.47
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5147659
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
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
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
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
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
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5070585
6-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4532593
6-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4620191
6-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4106466

Frequently Asked Questions

What is the IUPAC name of 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 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3462073) is 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 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 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BERYAGXONNBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3S/c16-8-1-3-10(4-2-8)22-12(20-21-15(22)26-7-11(17)23)5-9-6-13(24)19-14(25)18-9/h1-4,6H,5,7H2,(H2,17,23)(H2,18,19,24,25).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
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 392.83 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 3462073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).