6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C22H20ClN5O2S — CID 55479822

IUPAC6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H20ClN5O2S/c1-26-18(12-19(29)27(2)22(26)30)14-31-21-25-24-20(16-8-10-17(23)11-9-16)28(21)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyQISFKPRZYGZVHY-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.34
Rot. Bonds6

About 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55479822) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55479822
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H20ClN5O2S/c1-26-18(12-19(29)27(2)22(26)30)14-31-21-25-24-20(16-8-10-17(23)11-9-16)28(21)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyQISFKPRZYGZVHY-UHFFFAOYSA-N
XLogP3.34
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35431730
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24576719
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848

Frequently Asked Questions

What is the IUPAC name of 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55479822) is 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QISFKPRZYGZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-26-18(12-19(29)27(2)22(26)30)14-31-21-25-24-20(16-8-10-17(23)11-9-16)28(21)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 453.96 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55479822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).