5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine

C12H16FN5 — CID 163797422

IUPAC5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine
SMILESFC1=CN=C(c2n[nH]c(C3CCNCC3)n2)CC1
InChIInChI=1S/C12H16FN5/c13-9-1-2-10(15-7-9)12-16-11(17-18-12)8-3-5-14-6-4-8/h7-8,14H,1-6H2,(H,16,17,18)
InChIKeyNCAMQASFZYMBLM-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.67
Rot. Bonds2

About 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine

5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine (PubChem CID 163797422) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine.

Molecular Properties

Compound Name5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine
PubChem CID163797422
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine
SMILESFC1=CN=C(c2n[nH]c(C3CCNCC3)n2)CC1
InChIInChI=1S/C12H16FN5/c13-9-1-2-10(15-7-9)12-16-11(17-18-12)8-3-5-14-6-4-8/h7-8,14H,1-6H2,(H,16,17,18)
InChIKeyNCAMQASFZYMBLM-UHFFFAOYSA-N
XLogP1.67
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 70924574
4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 123796357

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine?
The IUPAC name of 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine (CID 163797422) is 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine.
What is the SMILES notation for 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine?
The canonical SMILES for 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine is FC1=CN=C(c2n[nH]c(C3CCNCC3)n2)CC1.
What is the InChIKey of 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine?
The InChIKey is NCAMQASFZYMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5/c13-9-1-2-10(15-7-9)12-16-11(17-18-12)8-3-5-14-6-4-8/h7-8,14H,1-6H2,(H,16,17,18).
What are the key properties of 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine?
5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine has a molecular weight of 249.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine is sourced from PubChem (CID 163797422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).