4-butyl-1H-1,2,4-triazol-5-one

C6H11N3O — CID 139771229

IUPAC4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1cn[nH]c1=O
InChIInChI=1S/C6H11N3O/c1-2-3-4-9-5-7-8-6(9)10/h5H,2-4H2,1H3,(H,8,10)
InChIKeyQYXFHTLFDTUPQY-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.37
Rot. Bonds3

About 4-butyl-1H-1,2,4-triazol-5-one

4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 139771229) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-1H-1,2,4-triazol-5-one
PubChem CID139771229
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1cn[nH]c1=O
InChIInChI=1S/C6H11N3O/c1-2-3-4-9-5-7-8-6(9)10/h5H,2-4H2,1H3,(H,8,10)
InChIKeyQYXFHTLFDTUPQY-UHFFFAOYSA-N
XLogP0.37
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylbutyl)-3(2H,4H)-1,2,4-triazolone
CID 19373684
4-ethyl-4H-1,2,4-triazol-3-ol
CID 19919696
4-Isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 23570752
4-propyl-1H-1,2,4-triazol-5-one
CID 53710292
3-methyl-4-propyl-1H-1,2,4-triazol-5-one
CID 54528354
4-Isobutyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 57601209
4-tert-butyl-1H-1,2,4-triazol-5-one
CID 58523568
3-amino-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59297006
4-pentyl-1H-1,2,4-triazol-5-one
CID 69582029
4-butyl-3-methyl-1H-1,2,4-triazol-5-one
CID 86249474
4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115394210
3-bromo-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 117764566

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-1H-1,2,4-triazol-5-one (CID 139771229) is 4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-1H-1,2,4-triazol-5-one is CCCCn1cn[nH]c1=O.
What is the InChIKey of 4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is QYXFHTLFDTUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-3-4-9-5-7-8-6(9)10/h5H,2-4H2,1H3,(H,8,10).
What are the key properties of 4-butyl-1H-1,2,4-triazol-5-one?
4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139771229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).