5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile

C12H11FN4O — CID 82211495

IUPAC5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCCO)c1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4O/c13-10-4-1-3-9(7-10)12-11(8-14)15-16-17(12)5-2-6-18/h1,3-4,7,18H,2,5-6H2
InChIKeyLKIOOQNKAMZRKE-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.34
Rot. Bonds4

About 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile

5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile (PubChem CID 82211495) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
PubChem CID82211495
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCCO)c1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4O/c13-10-4-1-3-9(7-10)12-11(8-14)15-16-17(12)5-2-6-18/h1,3-4,7,18H,2,5-6H2
InChIKeyLKIOOQNKAMZRKE-UHFFFAOYSA-N
XLogP1.34
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile (CID 82211495) is 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile is N#Cc1nnn(CCCO)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile?
The InChIKey is LKIOOQNKAMZRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-10-4-1-3-9(7-10)12-11(8-14)15-16-17(12)5-2-6-18/h1,3-4,7,18H,2,5-6H2.
What are the key properties of 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile?
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile has a molecular weight of 246.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82211495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).