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

C8H12N6O — CID 67393140

IUPAC2,4-bis(triazol-1-yl)butan-2-ol
SMILESCC(O)(CCn1ccnn1)n1ccnn1
InChIInChI=1S/C8H12N6O/c1-8(15,14-7-4-10-12-14)2-5-13-6-3-9-11-13/h3-4,6-7,15H,2,5H2,1H3
InChIKeyPWSBGGKRDAAESV-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.38
Rot. Bonds4

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

2,4-bis(triazol-1-yl)butan-2-ol (PubChem CID 67393140) has the molecular formula C8H12N6O and a molecular weight of 208.23 g/mol. Its IUPAC name is 2,4-bis(triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2,4-bis(triazol-1-yl)butan-2-ol
PubChem CID67393140
Molecular FormulaC8H12N6O
Molecular Weight208.23 g/mol
Exact Mass208.11
IUPAC Name2,4-bis(triazol-1-yl)butan-2-ol
SMILESCC(O)(CCn1ccnn1)n1ccnn1
InChIInChI=1S/C8H12N6O/c1-8(15,14-7-4-10-12-14)2-5-13-6-3-9-11-13/h3-4,6-7,15H,2,5H2,1H3
InChIKeyPWSBGGKRDAAESV-UHFFFAOYSA-N
XLogP-0.38
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(triazol-1-yl)butan-2-ol?
The IUPAC name of 2,4-bis(triazol-1-yl)butan-2-ol (CID 67393140) is 2,4-bis(triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2,4-bis(triazol-1-yl)butan-2-ol?
The canonical SMILES for 2,4-bis(triazol-1-yl)butan-2-ol is CC(O)(CCn1ccnn1)n1ccnn1.
What is the InChIKey of 2,4-bis(triazol-1-yl)butan-2-ol?
The InChIKey is PWSBGGKRDAAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-8(15,14-7-4-10-12-14)2-5-13-6-3-9-11-13/h3-4,6-7,15H,2,5H2,1H3.
What are the key properties of 2,4-bis(triazol-1-yl)butan-2-ol?
2,4-bis(triazol-1-yl)butan-2-ol has a molecular weight of 208.23 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).