2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one

C13H25N3O — CID 129132221

IUPAC2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one
SMILESCCCC(C)(CC)n1cnn([C@@H](C)CC)c1=O
InChIInChI=1S/C13H25N3O/c1-6-9-13(5,8-3)15-10-14-16(12(15)17)11(4)7-2/h10-11H,6-9H2,1-5H3/t11-,13?/m0/s1
InChIKeyORICYRWOZUUPHM-AMGKYWFPSA-N
MW239.36 g/mol
LogP2.94
Rot. Bonds6

About 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one

2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one (PubChem CID 129132221) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one
PubChem CID129132221
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one
SMILESCCCC(C)(CC)n1cnn([C@@H](C)CC)c1=O
InChIInChI=1S/C13H25N3O/c1-6-9-13(5,8-3)15-10-14-16(12(15)17)11(4)7-2/h10-11H,6-9H2,1-5H3/t11-,13?/m0/s1
InChIKeyORICYRWOZUUPHM-AMGKYWFPSA-N
XLogP2.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one (CID 129132221) is 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one is CCCC(C)(CC)n1cnn([C@@H](C)CC)c1=O.
What is the InChIKey of 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one?
The InChIKey is ORICYRWOZUUPHM-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H25N3O/c1-6-9-13(5,8-3)15-10-14-16(12(15)17)11(4)7-2/h10-11H,6-9H2,1-5H3/t11-,13?/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one?
2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 239.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-4-(3-methylhexan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).