1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one

C16H18ClFN4O — CID 72939615

IUPAC1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ncnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN4O/c17-13-5-4-6-14(18)12(13)9-22-15(19-11-20-22)10-21-8-3-1-2-7-16(21)23/h4-6,11H,1-3,7-10H2
InChIKeyGYFXNLTZJLBCFQ-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.02
Rot. Bonds4

About 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 72939615) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID72939615
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ncnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN4O/c17-13-5-4-6-14(18)12(13)9-22-15(19-11-20-22)10-21-8-3-1-2-7-16(21)23/h4-6,11H,1-3,7-10H2
InChIKeyGYFXNLTZJLBCFQ-UHFFFAOYSA-N
XLogP3.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 72939615) is 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1ncnn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is GYFXNLTZJLBCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-13-5-4-6-14(18)12(13)9-22-15(19-11-20-22)10-21-8-3-1-2-7-16(21)23/h4-6,11H,1-3,7-10H2.
What are the key properties of 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 336.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 72939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).