[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone

C20H20ClFN4O2 — CID 21494744

IUPAC[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1cccc(F)c1
InChIInChI=1S/C20H20ClFN4O2/c1-25(2)9-8-18-23-24-19(12-27)26(18)17-7-6-14(21)11-16(17)20(28)13-4-3-5-15(22)10-13/h3-7,10-11,27H,8-9,12H2,1-2H3
InChIKeyHWDHHNXTKKRELN-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.89
Rot. Bonds7

About [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone

[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone (PubChem CID 21494744) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone
PubChem CID21494744
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1cccc(F)c1
InChIInChI=1S/C20H20ClFN4O2/c1-25(2)9-8-18-23-24-19(12-27)26(18)17-7-6-14(21)11-16(17)20(28)13-4-3-5-15(22)10-13/h3-7,10-11,27H,8-9,12H2,1-2H3
InChIKeyHWDHHNXTKKRELN-UHFFFAOYSA-N
XLogP2.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone (CID 21494744) is [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone is CN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1cccc(F)c1.
What is the InChIKey of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone?
The InChIKey is HWDHHNXTKKRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-25(2)9-8-18-23-24-19(12-27)26(18)17-7-6-14(21)11-16(17)20(28)13-4-3-5-15(22)10-13/h3-7,10-11,27H,8-9,12H2,1-2H3.
What are the key properties of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone?
[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone has a molecular weight of 402.86 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 21494744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).