4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol

C10H21N3O2 — CID 178164367

IUPAC4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol
SMILESCC[C@@H](C)N1C(CC(C)O)=NN(C)C1O
InChIInChI=1S/C10H21N3O2/c1-5-7(2)13-9(6-8(3)14)11-12(4)10(13)15/h7-8,10,14-15H,5-6H2,1-4H3/t7-,8?,10?/m1/s1
InChIKeyTXKNGLPJZVIRBA-ZNFPMYQNSA-N
MW215.30 g/mol
LogP0.39
Rot. Bonds4

About 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol

4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol (PubChem CID 178164367) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol
PubChem CID178164367
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Name4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol
SMILESCC[C@@H](C)N1C(CC(C)O)=NN(C)C1O
InChIInChI=1S/C10H21N3O2/c1-5-7(2)13-9(6-8(3)14)11-12(4)10(13)15/h7-8,10,14-15H,5-6H2,1-4H3/t7-,8?,10?/m1/s1
InChIKeyTXKNGLPJZVIRBA-ZNFPMYQNSA-N
XLogP0.39
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108825
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol?
The IUPAC name of 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol (CID 178164367) is 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol?
The canonical SMILES for 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol is CC[C@@H](C)N1C(CC(C)O)=NN(C)C1O.
What is the InChIKey of 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol?
The InChIKey is TXKNGLPJZVIRBA-ZNFPMYQNSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-5-7(2)13-9(6-8(3)14)11-12(4)10(13)15/h7-8,10,14-15H,5-6H2,1-4H3/t7-,8?,10?/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol?
4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol has a molecular weight of 215.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol is sourced from PubChem (CID 178164367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).