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

C19H17ClF2N4O2 — CID 21450805

IUPAC[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
SMILESCN(C)Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C19H17ClF2N4O2/c1-25(2)9-16-23-24-17(10-27)26(16)15-7-6-11(20)8-12(15)19(28)18-13(21)4-3-5-14(18)22/h3-8,27H,9-10H2,1-2H3
InChIKeyWQOZHTBMHSBUKS-UHFFFAOYSA-N
MW406.82 g/mol
LogP2.98
Rot. Bonds6

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

[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone (PubChem CID 21450805) has the molecular formula C19H17ClF2N4O2 and a molecular weight of 406.82 g/mol. Its IUPAC name is [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
PubChem CID21450805
Molecular FormulaC19H17ClF2N4O2
Molecular Weight406.82 g/mol
Exact Mass406.10
IUPAC Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
SMILESCN(C)Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C19H17ClF2N4O2/c1-25(2)9-16-23-24-17(10-27)26(16)15-7-6-11(20)8-12(15)19(28)18-13(21)4-3-5-14(18)22/h3-8,27H,9-10H2,1-2H3
InChIKeyWQOZHTBMHSBUKS-UHFFFAOYSA-N
XLogP2.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.98
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-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone (CID 21450805) is [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone is CN(C)Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
The InChIKey is WQOZHTBMHSBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2/c1-25(2)9-16-23-24-17(10-27)26(16)15-7-6-11(20)8-12(15)19(28)18-13(21)4-3-5-14(18)22/h3-8,27H,9-10H2,1-2H3.
What are the key properties of [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone?
[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone has a molecular weight of 406.82 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 21450805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).