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

C6H9N3O — CID 135987464

IUPAC3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C6H9N3O/c1-6(2-3-6)4-7-5(10)9-8-4/h2-3H2,1H3,(H2,7,8,9,10)
InChIKeyVBDLOFFDGZDIAC-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.15
Rot. Bonds1

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

3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135987464) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135987464
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C6H9N3O/c1-6(2-3-6)4-7-5(10)9-8-4/h2-3H2,1H3,(H2,7,8,9,10)
InChIKeyVBDLOFFDGZDIAC-UHFFFAOYSA-N
XLogP0.15
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
3-(tert-butyl)-1H-1,2,4-triazol-5(4H)-one
CID 135736966
3-(3-Methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135772730
3-Butan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 136067163
3-neopentyl-1H-1,2,4-triazol-5(4H)-one
CID 136067190
3-(tert-pentyl)-1H-1,2,4-triazol-5(4H)-one
CID 136088128
3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136197533
3-(2-Methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136250028
3-(Cyclopropylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136285159
3-(2,2-Dimethylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136688997
3-[1-(Aminomethyl)cyclopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136952756

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135987464) is 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one is CC1(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VBDLOFFDGZDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-6(2-3-6)4-7-5(10)9-8-4/h2-3H2,1H3,(H2,7,8,9,10).
What are the key properties of 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 139.16 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135987464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).