1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine

C14H14ClFN4 — CID 122596102

IUPAC1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCn1cnc(-c2ccc(C3=CCN(Cl)CC3)cc2F)n1
InChIInChI=1S/C14H14ClFN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)16)10-4-6-20(15)7-5-10/h2-4,8-9H,5-7H2,1H3
InChIKeyUBSSHPQYDLINKM-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.86
Rot. Bonds2

About 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine

1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 122596102) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID122596102
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCn1cnc(-c2ccc(C3=CCN(Cl)CC3)cc2F)n1
InChIInChI=1S/C14H14ClFN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)16)10-4-6-20(15)7-5-10/h2-4,8-9H,5-7H2,1H3
InChIKeyUBSSHPQYDLINKM-UHFFFAOYSA-N
XLogP2.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine (CID 122596102) is 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine is Cn1cnc(-c2ccc(C3=CCN(Cl)CC3)cc2F)n1.
What is the InChIKey of 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is UBSSHPQYDLINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-19-9-17-14(18-19)12-3-2-11(8-13(12)16)10-4-6-20(15)7-5-10/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine?
1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 292.75 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 122596102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).