3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C6H11N3O — CID 59693672

IUPAC3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C6H11N3O/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
InChIKeyOAGCKFZPUXHBBK-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.46
Rot. Bonds1

About 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 59693672) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID59693672
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C6H11N3O/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
InChIKeyOAGCKFZPUXHBBK-UHFFFAOYSA-N
XLogP0.46
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 59693672) is 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is OAGCKFZPUXHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10).
What are the key properties of 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59693672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).