[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone

C20H19ClF2N4O2 — CID 21494746

IUPAC[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-26(2)9-8-17-24-25-18(11-28)27(17)16-7-6-12(21)10-13(16)20(29)19-14(22)4-3-5-15(19)23/h3-7,10,28H,8-9,11H2,1-2H3
InChIKeyBTYOMHLZMYXFCO-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.03
Rot. Bonds7

About [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone

[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone (PubChem CID 21494746) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
PubChem CID21494746
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-26(2)9-8-17-24-25-18(11-28)27(17)16-7-6-12(21)10-13(16)20(29)19-14(22)4-3-5-15(19)23/h3-7,10,28H,8-9,11H2,1-2H3
InChIKeyBTYOMHLZMYXFCO-UHFFFAOYSA-N
XLogP3.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.03
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]-(2,6-difluorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone (CID 21494746) is [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone is CN(C)CCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
The InChIKey is BTYOMHLZMYXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-26(2)9-8-17-24-25-18(11-28)27(17)16-7-6-12(21)10-13(16)20(29)19-14(22)4-3-5-15(19)23/h3-7,10,28H,8-9,11H2,1-2H3.
What are the key properties of [5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
[5-chloro-2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone has a molecular weight of 420.85 g/mol, XLogP of 3.03, 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]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 21494746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).