4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one

C6H9N3O — CID 171087722

IUPAC4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one
SMILESCC1(n2cn[nH]c2=O)CC1
InChIInChI=1S/C6H9N3O/c1-6(2-3-6)9-4-7-8-5(9)10/h4H,2-3H2,1H3,(H,8,10)
InChIKeyVBRRHUDBPWWWDV-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.08
Rot. Bonds1

About 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one

4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one (PubChem CID 171087722) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one
PubChem CID171087722
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one
SMILESCC1(n2cn[nH]c2=O)CC1
InChIInChI=1S/C6H9N3O/c1-6(2-3-6)9-4-7-8-5(9)10/h4H,2-3H2,1H3,(H,8,10)
InChIKeyVBRRHUDBPWWWDV-UHFFFAOYSA-N
XLogP0.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one (CID 171087722) is 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one is CC1(n2cn[nH]c2=O)CC1.
What is the InChIKey of 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VBRRHUDBPWWWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-6(2-3-6)9-4-7-8-5(9)10/h4H,2-3H2,1H3,(H,8,10).
What are the key properties of 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one?
4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 139.16 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 171087722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).