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

C6H11N3O — CID 135449536

IUPAC3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O/c1-4(2)3-5-7-6(10)9-8-5/h4H,3H2,1-2H3,(H2,7,8,9,10)
InChIKeyMIVVBTYQPSDLIX-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.30
Rot. Bonds2

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

3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135449536) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135449536
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O/c1-4(2)3-5-7-6(10)9-8-5/h4H,3H2,1-2H3,(H2,7,8,9,10)
InChIKeyMIVVBTYQPSDLIX-UHFFFAOYSA-N
XLogP0.30
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135449536) is 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MIVVBTYQPSDLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-4(2)3-5-7-6(10)9-8-5/h4H,3H2,1-2H3,(H2,7,8,9,10).
What are the key properties of 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135449536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).