6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C21H23ClN6O3S — CID 3248905

IUPAC6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN6O3S/c1-13-6-8-27(9-7-13)19(30)12-32-21-26-25-17(10-15-11-18(29)24-20(31)23-15)28(21)16-4-2-14(22)3-5-16/h2-5,11,13H,6-10,12H2,1H3,(H2,23,24,29,31)
InChIKeyZLVOCUBIKSBAIQ-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.24
Rot. Bonds6

About 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3248905) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3248905
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN6O3S/c1-13-6-8-27(9-7-13)19(30)12-32-21-26-25-17(10-15-11-18(29)24-20(31)23-15)28(21)16-4-2-14(22)3-5-16/h2-5,11,13H,6-10,12H2,1H3,(H2,23,24,29,31)
InChIKeyZLVOCUBIKSBAIQ-UHFFFAOYSA-N
XLogP2.24
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3248905) is 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZLVOCUBIKSBAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-13-6-8-27(9-7-13)19(30)12-32-21-26-25-17(10-15-11-18(29)24-20(31)23-15)28(21)16-4-2-14(22)3-5-16/h2-5,11,13H,6-10,12H2,1H3,(H2,23,24,29,31).
What are the key properties of 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 474.97 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chlorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3248905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).