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

C10H19N3O — CID 89041769

IUPAC5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C10H19N3O/c1-5-6-7-9-11-12(4)10(14)13(9)8(2)3/h8H,5-7H2,1-4H3
InChIKeyLPKYLMWFRIJKHF-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.51
Rot. Bonds4

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

5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 89041769) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID89041769
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C10H19N3O/c1-5-6-7-9-11-12(4)10(14)13(9)8(2)3/h8H,5-7H2,1-4H3
InChIKeyLPKYLMWFRIJKHF-UHFFFAOYSA-N
XLogP1.51
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 89041769) is 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCCCc1nn(C)c(=O)n1C(C)C.
What is the InChIKey of 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is LPKYLMWFRIJKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-5-6-7-9-11-12(4)10(14)13(9)8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 89041769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).