2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C12H12N4O — CID 153316431

IUPAC2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H](Cn1cncn1)Oc1ccccc1C#N
InChIInChI=1S/C12H12N4O/c1-10(7-16-9-14-8-15-16)17-12-5-3-2-4-11(12)6-13/h2-5,8-10H,7H2,1H3/t10-/m0/s1
InChIKeyVHHFCGNOPFHUEV-JTQLQIEISA-N
MW228.26 g/mol
LogP1.62
Rot. Bonds4

About 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 153316431) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
PubChem CID153316431
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H](Cn1cncn1)Oc1ccccc1C#N
InChIInChI=1S/C12H12N4O/c1-10(7-16-9-14-8-15-16)17-12-5-3-2-4-11(12)6-13/h2-5,8-10H,7H2,1H3/t10-/m0/s1
InChIKeyVHHFCGNOPFHUEV-JTQLQIEISA-N
XLogP1.62
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305115
2-(2-cyanophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75517595
2-(2-cyanophenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55881119
4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305219
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305204
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 146304971
2-(1-cyanoethoxy)benzonitrile
CID 60644293
2-(1,2,4-triazol-1-ylmethylamino)benzonitrile
CID 778507
2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
CID 117052836
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 153316431) is 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H](Cn1cncn1)Oc1ccccc1C#N.
What is the InChIKey of 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is VHHFCGNOPFHUEV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N4O/c1-10(7-16-9-14-8-15-16)17-12-5-3-2-4-11(12)6-13/h2-5,8-10H,7H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 153316431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).