1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione

C20H23N5O3 — CID 72850675

IUPAC1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2nc(C3CCOC3)nc2Cn2cc(C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H23N5O3/c1-12-4-5-13(2)16(8-12)25-17(21-18(23-25)15-6-7-28-11-15)10-24-9-14(3)19(26)22-20(24)27/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,26,27)
InChIKeySJSYGSPWOAPJGT-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.59
Rot. Bonds4

About 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione

1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 72850675) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID72850675
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2nc(C3CCOC3)nc2Cn2cc(C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H23N5O3/c1-12-4-5-13(2)16(8-12)25-17(21-18(23-25)15-6-7-28-11-15)10-24-9-14(3)19(26)22-20(24)27/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,26,27)
InChIKeySJSYGSPWOAPJGT-UHFFFAOYSA-N
XLogP1.59
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione (CID 72850675) is 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione is Cc1ccc(C)c(-n2nc(C3CCOC3)nc2Cn2cc(C)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SJSYGSPWOAPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-4-5-13(2)16(8-12)25-17(21-18(23-25)15-6-7-28-11-15)10-24-9-14(3)19(26)22-20(24)27/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,26,27).
What are the key properties of 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 381.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72850675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).