[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

C19H20BrN5O — CID 15585262

IUPAC[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESCCc1nnc(CN(C)C)n1-c1ccc(Br)cc1C(=O)c1ccccn1
InChIInChI=1S/C19H20BrN5O/c1-4-17-22-23-18(12-24(2)3)25(17)16-9-8-13(20)11-14(16)19(26)15-7-5-6-10-21-15/h5-11H,4,12H2,1-3H3
InChIKeyRRQVUYUUAKLRQX-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.28
Rot. Bonds6

About [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (PubChem CID 15585262) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
PubChem CID15585262
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESCCc1nnc(CN(C)C)n1-c1ccc(Br)cc1C(=O)c1ccccn1
InChIInChI=1S/C19H20BrN5O/c1-4-17-22-23-18(12-24(2)3)25(17)16-9-8-13(20)11-14(16)19(26)15-7-5-6-10-21-15/h5-11H,4,12H2,1-3H3
InChIKeyRRQVUYUUAKLRQX-UHFFFAOYSA-N
XLogP3.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-Bromo-1-methyl-6-(2-pyridinyl)-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 12562545
1-(dimethylamino)methyl-8-bromo-6-(2-pyridyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine
CID 12612380
8-bromo-1-[2-(dimethylamino)ethyl]-6-(2-pyridyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine
CID 12612439
1-(4-Methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
CID 24949073
(3-Bromophenyl)-(1-pyridin-2-ylimidazol-2-yl)methanone
CID 3302407
4-[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 8894103
[5-Bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
CID 21447592
[5-Bromo-2-[3-[(dimethylamino)methyl]-5-[[prop-2-enyl(propyl)amino]methyl]-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
CID 53659224
N,N-dimethyl-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;phenyl(pyridin-2-yl)methanone
CID 68118539
(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)but-2-en-1-one
CID 90424554
(Z)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)but-2-en-1-one
CID 90424556
(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 90447067

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (CID 15585262) is [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is CCc1nnc(CN(C)C)n1-c1ccc(Br)cc1C(=O)c1ccccn1.
What is the InChIKey of [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The InChIKey is RRQVUYUUAKLRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-4-17-22-23-18(12-24(2)3)25(17)16-9-8-13(20)11-14(16)19(26)15-7-5-6-10-21-15/h5-11H,4,12H2,1-3H3.
What are the key properties of [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone has a molecular weight of 414.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 15585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).