5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

C20H18FN5O — CID 122479592

IUPAC5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H18FN5O/c21-15-4-6-16(7-5-15)26-10-8-17(9-11-26)27-18-3-1-2-14(12-18)20-19(13-22)23-25-24-20/h1-7,12,17H,8-11H2,(H,23,24,25)
InChIKeyMBDXLQXBTQDMPT-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.53
Rot. Bonds4

About 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479592) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID122479592
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H18FN5O/c21-15-4-6-16(7-5-15)26-10-8-17(9-11-26)27-18-3-1-2-14(12-18)20-19(13-22)23-25-24-20/h1-7,12,17H,8-11H2,(H,23,24,25)
InChIKeyMBDXLQXBTQDMPT-UHFFFAOYSA-N
XLogP3.53
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (CID 122479592) is 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MBDXLQXBTQDMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c21-15-4-6-16(7-5-15)26-10-8-17(9-11-26)27-18-3-1-2-14(12-18)20-19(13-22)23-25-24-20/h1-7,12,17H,8-11H2,(H,23,24,25).
What are the key properties of 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 363.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-fluorophenyl)piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).