3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

C7H7N5O — CID 137012896

IUPAC3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nccc(-c2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C7H7N5O/c1-4-8-3-2-5(9-4)6-10-7(13)12-11-6/h2-3H,1H3,(H2,10,11,12,13)
InChIKeyZOAGMVJIGNXNPD-UHFFFAOYSA-N
MW177.17 g/mol
LogP-0.14
Rot. Bonds1

About 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137012896) has the molecular formula C7H7N5O and a molecular weight of 177.17 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137012896
Molecular FormulaC7H7N5O
Molecular Weight177.17 g/mol
Exact Mass177.07
IUPAC Name3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nccc(-c2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C7H7N5O/c1-4-8-3-2-5(9-4)6-10-7(13)12-11-6/h2-3H,1H3,(H2,10,11,12,13)
InChIKeyZOAGMVJIGNXNPD-UHFFFAOYSA-N
XLogP-0.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137012896) is 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is Cc1nccc(-c2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ZOAGMVJIGNXNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O/c1-4-8-3-2-5(9-4)6-10-7(13)12-11-6/h2-3H,1H3,(H2,10,11,12,13).
What are the key properties of 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 177.17 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137012896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).