1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione

C19H23N5O2 — CID 50969767

IUPAC1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2nc(CC(C)C)nc2CCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C19H23N5O2/c1-13(2)11-16-20-17(7-9-23-10-8-18(25)21-19(23)26)24(22-16)15-6-4-5-14(3)12-15/h4-6,8,10,12-13H,7,9,11H2,1-3H3,(H,21,25,26)
InChIKeyCGYKFOAJZZAGRR-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.87
Rot. Bonds6

About 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione

1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 50969767) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione
PubChem CID50969767
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2nc(CC(C)C)nc2CCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C19H23N5O2/c1-13(2)11-16-20-17(7-9-23-10-8-18(25)21-19(23)26)24(22-16)15-6-4-5-14(3)12-15/h4-6,8,10,12-13H,7,9,11H2,1-3H3,(H,21,25,26)
InChIKeyCGYKFOAJZZAGRR-UHFFFAOYSA-N
XLogP1.87
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione (CID 50969767) is 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione is Cc1cccc(-n2nc(CC(C)C)nc2CCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is CGYKFOAJZZAGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13(2)11-16-20-17(7-9-23-10-8-18(25)21-19(23)26)24(22-16)15-6-4-5-14(3)12-15/h4-6,8,10,12-13H,7,9,11H2,1-3H3,(H,21,25,26).
What are the key properties of 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione?
1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 353.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 50969767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).