4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one

C14H13ClFN5O2 — CID 75516346

IUPAC4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-8-13(22)17-5-6-20(8)14(23)10-7-21(19-18-10)11-4-2-3-9(15)12(11)16/h2-4,7-8H,5-6H2,1H3,(H,17,22)
InChIKeyAVNPJRPKALJMMK-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.02
Rot. Bonds2

About 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one

4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one (PubChem CID 75516346) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
PubChem CID75516346
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-8-13(22)17-5-6-20(8)14(23)10-7-21(19-18-10)11-4-2-3-9(15)12(11)16/h2-4,7-8H,5-6H2,1H3,(H,17,22)
InChIKeyAVNPJRPKALJMMK-UHFFFAOYSA-N
XLogP1.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one (CID 75516346) is 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one?
The InChIKey is AVNPJRPKALJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c1-8-13(22)17-5-6-20(8)14(23)10-7-21(19-18-10)11-4-2-3-9(15)12(11)16/h2-4,7-8H,5-6H2,1H3,(H,17,22).
What are the key properties of 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one?
4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 337.74 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 75516346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).