[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol

C18H24ClFN4O — CID 50963381

IUPAC[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Cl)c(CN2CCC(Cc3nnc(CO)n3C)CC2)c1F
InChIInChI=1S/C18H24ClFN4O/c1-12-3-4-15(19)14(18(12)20)10-24-7-5-13(6-8-24)9-16-21-22-17(11-25)23(16)2/h3-4,13,25H,5-11H2,1-2H3
InChIKeyXTGPEBPOJMBRCE-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.86
Rot. Bonds5

About [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 50963381) has the molecular formula C18H24ClFN4O and a molecular weight of 366.87 g/mol. Its IUPAC name is [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID50963381
Molecular FormulaC18H24ClFN4O
Molecular Weight366.87 g/mol
Exact Mass366.16
IUPAC Name[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Cl)c(CN2CCC(Cc3nnc(CO)n3C)CC2)c1F
InChIInChI=1S/C18H24ClFN4O/c1-12-3-4-15(19)14(18(12)20)10-24-7-5-13(6-8-24)9-16-21-22-17(11-25)23(16)2/h3-4,13,25H,5-11H2,1-2H3
InChIKeyXTGPEBPOJMBRCE-UHFFFAOYSA-N
XLogP2.86
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol (CID 50963381) is [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol is Cc1ccc(Cl)c(CN2CCC(Cc3nnc(CO)n3C)CC2)c1F.
What is the InChIKey of [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is XTGPEBPOJMBRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O/c1-12-3-4-15(19)14(18(12)20)10-24-7-5-13(6-8-24)9-16-21-22-17(11-25)23(16)2/h3-4,13,25H,5-11H2,1-2H3.
What are the key properties of [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 366.87 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 50963381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).