2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile

C11H10N4O2 — CID 171871498

IUPAC2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile
SMILESN#CC(O)C(O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C11H10N4O2/c12-5-10(16)11(17)8-1-3-9(4-2-8)15-7-13-6-14-15/h1-4,6-7,10-11,16-17H
InChIKeyPQMIVEDOJHNQJU-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.19
Rot. Bonds3

About 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile

2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile (PubChem CID 171871498) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile
PubChem CID171871498
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile
SMILESN#CC(O)C(O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C11H10N4O2/c12-5-10(16)11(17)8-1-3-9(4-2-8)15-7-13-6-14-15/h1-4,6-7,10-11,16-17H
InChIKeyPQMIVEDOJHNQJU-UHFFFAOYSA-N
XLogP0.19
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 95152949

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile (CID 171871498) is 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile is N#CC(O)C(O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile?
The InChIKey is PQMIVEDOJHNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c12-5-10(16)11(17)8-1-3-9(4-2-8)15-7-13-6-14-15/h1-4,6-7,10-11,16-17H.
What are the key properties of 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile?
2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile has a molecular weight of 230.23 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 171871498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).