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

C6H11N3O — CID 107861636

IUPAC(2S)-2-(1,2,4-triazol-4-yl)butan-1-ol
SMILESCC[C@@H](CO)n1cnnc1
InChIInChI=1S/C6H11N3O/c1-2-6(3-10)9-4-7-8-5-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1
InChIKeyVFDROAHXWVGVHN-LURJTMIESA-N
MW141.17 g/mol
LogP0.22
Rot. Bonds3

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

(2S)-2-(1,2,4-triazol-4-yl)butan-1-ol (PubChem CID 107861636) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-4-yl)butan-1-ol
PubChem CID107861636
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name(2S)-2-(1,2,4-triazol-4-yl)butan-1-ol
SMILESCC[C@@H](CO)n1cnnc1
InChIInChI=1S/C6H11N3O/c1-2-6(3-10)9-4-7-8-5-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1
InChIKeyVFDROAHXWVGVHN-LURJTMIESA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid
CID 66166842
2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol
CID 106159479
2-(1,2,4-triazol-4-ylmethyl)butanoic acid
CID 65224068
(2R)-2-(3-methylazetidin-1-yl)butan-1-ol
CID 107861648
2-(1,3-dihydroisoindol-2-yl)butan-1-ol
CID 53397875
(2S)-2-imidazol-1-yl-4-methylpentan-1-ol
CID 10986662
2-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]propan-1-ol
CID 66105545
1-pentan-3-ylpyrrolidine-3,4-diol
CID 106672556
(2S,3R)-3-(1,2,4-triazol-4-yl)nonan-2-ol
CID 10036067
3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
CID 142233781
(3R,4R)-1-(1-hydroxyhexan-2-yl)pyrrolidine-3,4-diol
CID 151920870
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol?
The IUPAC name of (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol (CID 107861636) is (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol?
The canonical SMILES for (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol is CC[C@@H](CO)n1cnnc1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol?
The InChIKey is VFDROAHXWVGVHN-LURJTMIESA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-6(3-10)9-4-7-8-5-9/h4-6,10H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol?
(2S)-2-(1,2,4-triazol-4-yl)butan-1-ol has a molecular weight of 141.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,4-triazol-4-yl)butan-1-ol is sourced from PubChem (CID 107861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).