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

C22H18ClN5O4S — CID 3573020

IUPAC6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-32-17-8-2-13(3-9-17)18(29)12-33-22-27-26-19(10-15-11-20(30)25-21(31)24-15)28(22)16-6-4-14(23)5-7-16/h2-9,11H,10,12H2,1H3,(H2,24,25,30,31)
InChIKeyQVPANIDZWBARNV-UHFFFAOYSA-N
MW483.94 g/mol
LogP2.87
Rot. Bonds8

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

6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3573020) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3573020
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC Name6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-32-17-8-2-13(3-9-17)18(29)12-33-22-27-26-19(10-15-11-20(30)25-21(31)24-15)28(22)16-6-4-14(23)5-7-16/h2-9,11H,10,12H2,1H3,(H2,24,25,30,31)
InChIKeyQVPANIDZWBARNV-UHFFFAOYSA-N
XLogP2.87
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3573020) is 6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is COc1ccc(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-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QVPANIDZWBARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c1-32-17-8-2-13(3-9-17)18(29)12-33-22-27-26-19(10-15-11-20(30)25-21(31)24-15)28(22)16-6-4-14(23)5-7-16/h2-9,11H,10,12H2,1H3,(H2,24,25,30,31).
What are the key properties of 6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 483.94 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3573020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).