6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C23H21ClN6O4S — CID 2473425

IUPAC6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C23H21ClN6O4S/c1-28-20(25)19(21(32)29(2)23(28)33)17(31)13-35-22-27-26-18(30(22)15-6-4-3-5-7-15)12-34-16-10-8-14(24)9-11-16/h3-11H,12-13,25H2,1-2H3
InChIKeyYOJMGWNCUXUUHL-UHFFFAOYSA-N
MW512.98 g/mol
LogP2.45
Rot. Bonds8

About 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2473425) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2473425
Molecular FormulaC23H21ClN6O4S
Molecular Weight512.98 g/mol
Exact Mass512.10
IUPAC Name6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C23H21ClN6O4S/c1-28-20(25)19(21(32)29(2)23(28)33)17(31)13-35-22-27-26-18(30(22)15-6-4-3-5-7-15)12-34-16-10-8-14(24)9-11-16/h3-11H,12-13,25H2,1-2H3
InChIKeyYOJMGWNCUXUUHL-UHFFFAOYSA-N
XLogP2.45
TPSA127.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4028491
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
CID 141416871
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
6-amino-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4814732
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2473425) is 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YOJMGWNCUXUUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c1-28-20(25)19(21(32)29(2)23(28)33)17(31)13-35-22-27-26-18(30(22)15-6-4-3-5-7-15)12-34-16-10-8-14(24)9-11-16/h3-11H,12-13,25H2,1-2H3.
What are the key properties of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 512.98 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2473425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).