6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C18H20N6O3S — CID 7897818

IUPAC6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N6O3S/c1-3-8-24-14(19)13(16(26)21-18(24)27)12(25)9-28-17-20-15(22-23-17)11-6-4-10(2)5-7-11/h4-7H,3,8-9,19H2,1-2H3,(H,20,22,23)(H,21,26,27)
InChIKeyRYADYCVWJMWMTG-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.60
Rot. Bonds7

About 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 7897818) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID7897818
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N6O3S/c1-3-8-24-14(19)13(16(26)21-18(24)27)12(25)9-28-17-20-15(22-23-17)11-6-4-10(2)5-7-11/h4-7H,3,8-9,19H2,1-2H3,(H,20,22,23)(H,21,26,27)
InChIKeyRYADYCVWJMWMTG-UHFFFAOYSA-N
XLogP1.60
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3966440
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N,N-dipropylacetamide
CID 734979
6-Amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2126040
6-Amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2481465
6-Amino-5-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2490830
6-Amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2530535
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2558676
6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9361248
1-(2-Methylpiperidin-1-YL)-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-one
CID 16030112
6-Amino-5-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 16313720
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 24687349
6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 24980173

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 7897818) is 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is RYADYCVWJMWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-8-24-14(19)13(16(26)21-18(24)27)12(25)9-28-17-20-15(22-23-17)11-6-4-10(2)5-7-11/h4-7H,3,8-9,19H2,1-2H3,(H,20,22,23)(H,21,26,27).
What are the key properties of 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 400.46 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 7897818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).