(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol

C6H11N3O — CID 59990743

IUPAC(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC[C@H](O)Cn1cncn1
InChIInChI=1S/C6H11N3O/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1
InChIKeyQQJIRQMOCFESJB-LURJTMIESA-N
MW141.17 g/mol
LogP0.05
Rot. Bonds3

About (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 59990743) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID59990743
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC[C@H](O)Cn1cncn1
InChIInChI=1S/C6H11N3O/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1
InChIKeyQQJIRQMOCFESJB-LURJTMIESA-N
XLogP0.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 59990743) is (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC[C@H](O)Cn1cncn1.
What is the InChIKey of (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QQJIRQMOCFESJB-LURJTMIESA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 141.17 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 59990743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).