2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile

C7H10N4O — CID 23151457

IUPAC2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC(C)(O)c1n[nH]c(CC#N)n1
InChIInChI=1S/C7H10N4O/c1-7(2,12)6-9-5(3-4-8)10-11-6/h12H,3H2,1-2H3,(H,9,10,11)
InChIKeyVJNHTOIUNRJUQP-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.10
Rot. Bonds2

About 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 23151457) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID23151457
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC(C)(O)c1n[nH]c(CC#N)n1
InChIInChI=1S/C7H10N4O/c1-7(2,12)6-9-5(3-4-8)10-11-6/h12H,3H2,1-2H3,(H,9,10,11)
InChIKeyVJNHTOIUNRJUQP-UHFFFAOYSA-N
XLogP0.10
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 23151457) is 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile is CC(C)(O)c1n[nH]c(CC#N)n1.
What is the InChIKey of 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is VJNHTOIUNRJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-7(2,12)6-9-5(3-4-8)10-11-6/h12H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 166.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 23151457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).