[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

C20H19ClFN5O — CID 1485783

IUPAC[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCN1CCN(c2ccc(C(=O)c3cn(-c4ccc(F)c(Cl)c4)nn3)cc2)CC1
InChIInChI=1S/C20H19ClFN5O/c1-25-8-10-26(11-9-25)15-4-2-14(3-5-15)20(28)19-13-27(24-23-19)16-6-7-18(22)17(21)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXJZIQTIXSFQOHB-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.04
Rot. Bonds4

About [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 1485783) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
PubChem CID1485783
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCN1CCN(c2ccc(C(=O)c3cn(-c4ccc(F)c(Cl)c4)nn3)cc2)CC1
InChIInChI=1S/C20H19ClFN5O/c1-25-8-10-26(11-9-25)15-4-2-14(3-5-15)20(28)19-13-27(24-23-19)16-6-7-18(22)17(21)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXJZIQTIXSFQOHB-UHFFFAOYSA-N
XLogP3.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 1485783) is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is CN1CCN(c2ccc(C(=O)c3cn(-c4ccc(F)c(Cl)c4)nn3)cc2)CC1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is XJZIQTIXSFQOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c1-25-8-10-26(11-9-25)15-4-2-14(3-5-15)20(28)19-13-27(24-23-19)16-6-7-18(22)17(21)12-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 399.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 1485783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).