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

C20H16ClN5O2S — CID 4276561

IUPAC6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C20H16ClN5O2S/c21-14-6-8-16(9-7-14)26-17(10-15-11-18(27)23-19(28)22-15)24-25-20(26)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23,27,28)
InChIKeyFCWDPPOYGWADER-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.18
Rot. Bonds6

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

6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 4276561) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID4276561
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C20H16ClN5O2S/c21-14-6-8-16(9-7-14)26-17(10-15-11-18(27)23-19(28)22-15)24-25-20(26)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23,27,28)
InChIKeyFCWDPPOYGWADER-UHFFFAOYSA-N
XLogP3.18
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
N-(2-chloro-4-methyl-phenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073591
N-(2,3-dichlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073594
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
2-[4-amino-5-(2-methylphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-chlorophenyl)aceta mide
CID 662764
2-(5-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,4-dichlorophenyl)acetamide
CID 986486
4-({[5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1005643
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608
N-(2,4-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1316263

Frequently Asked Questions

What is the IUPAC name of 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 4276561) is 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FCWDPPOYGWADER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c21-14-6-8-16(9-7-14)26-17(10-15-11-18(27)23-19(28)22-15)24-25-20(26)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23,27,28).
What are the key properties of 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 425.90 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).