4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile

C14H16N4O — CID 114685333

IUPAC4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile
SMILESCCCn1nncc1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O/c1-3-8-18-13(10-16-17-18)14(2,19)12-6-4-11(9-15)5-7-12/h4-7,10,19H,3,8H2,1-2H3
InChIKeySIXXHJZFUSXJJL-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.82
Rot. Bonds4

About 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile

4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile (PubChem CID 114685333) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile
PubChem CID114685333
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile
SMILESCCCn1nncc1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O/c1-3-8-18-13(10-16-17-18)14(2,19)12-6-4-11(9-15)5-7-12/h4-7,10,19H,3,8H2,1-2H3
InChIKeySIXXHJZFUSXJJL-UHFFFAOYSA-N
XLogP1.82
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile (CID 114685333) is 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile is CCCn1nncc1C(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile?
The InChIKey is SIXXHJZFUSXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-8-18-13(10-16-17-18)14(2,19)12-6-4-11(9-15)5-7-12/h4-7,10,19H,3,8H2,1-2H3.
What are the key properties of 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile?
4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(3-propyltriazol-4-yl)ethyl]benzonitrile is sourced from PubChem (CID 114685333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).