1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione

C9H11N5O2 — CID 55238433

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESCc1nnc(Cn2ccc(=O)[nH]c2=O)n1C
InChIInChI=1S/C9H11N5O2/c1-6-11-12-7(13(6)2)5-14-4-3-8(15)10-9(14)16/h3-4H,5H2,1-2H3,(H,10,15,16)
InChIKeyBUFGVGMPBMFXFV-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.98
Rot. Bonds2

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione (PubChem CID 55238433) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione
PubChem CID55238433
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESCc1nnc(Cn2ccc(=O)[nH]c2=O)n1C
InChIInChI=1S/C9H11N5O2/c1-6-11-12-7(13(6)2)5-14-4-3-8(15)10-9(14)16/h3-4H,5H2,1-2H3,(H,10,15,16)
InChIKeyBUFGVGMPBMFXFV-UHFFFAOYSA-N
XLogP-0.98
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione (CID 55238433) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione is Cc1nnc(Cn2ccc(=O)[nH]c2=O)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is BUFGVGMPBMFXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-6-11-12-7(13(6)2)5-14-4-3-8(15)10-9(14)16/h3-4H,5H2,1-2H3,(H,10,15,16).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 221.22 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55238433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).