4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine

C14H15FN4 — CID 122588794

IUPAC4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESCn1cnc(-c2ccc(C3=CCNCC3)cc2F)n1
InChIInChI=1S/C14H15FN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)15)10-4-6-16-7-5-10/h2-4,8-9,16H,5-7H2,1H3
InChIKeyKDUBJIBSMIDHKS-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.00
Rot. Bonds2

About 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine

4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 122588794) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID122588794
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESCn1cnc(-c2ccc(C3=CCNCC3)cc2F)n1
InChIInChI=1S/C14H15FN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)15)10-4-6-16-7-5-10/h2-4,8-9,16H,5-7H2,1H3
InChIKeyKDUBJIBSMIDHKS-UHFFFAOYSA-N
XLogP2.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine (CID 122588794) is 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine is Cn1cnc(-c2ccc(C3=CCNCC3)cc2F)n1.
What is the InChIKey of 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is KDUBJIBSMIDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)15)10-4-6-16-7-5-10/h2-4,8-9,16H,5-7H2,1H3.
What are the key properties of 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine?
4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 258.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 122588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).