1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one

C23H23BrN4O2 — CID 167186441

IUPAC1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1C=CC=C(Br)/C1=C/C)c1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C23H23BrN4O2/c1-4-20-19(24)9-6-10-28(20)22(29)16(2)17-7-5-8-18(11-17)23(13-30-14-23)12-21-26-25-15-27(21)3/h4-11,15H,2,12-14H2,1,3H3/b20-4-
InChIKeyWCKZFWXPJOYTLG-YQLNASGTSA-N
MW467.37 g/mol
LogP3.88
Rot. Bonds5

About 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one

1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one (PubChem CID 167186441) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one
PubChem CID167186441
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Name1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1C=CC=C(Br)/C1=C/C)c1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C23H23BrN4O2/c1-4-20-19(24)9-6-10-28(20)22(29)16(2)17-7-5-8-18(11-17)23(13-30-14-23)12-21-26-25-15-27(21)3/h4-11,15H,2,12-14H2,1,3H3/b20-4-
InChIKeyWCKZFWXPJOYTLG-YQLNASGTSA-N
XLogP3.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one (CID 167186441) is 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one is C=C(C(=O)N1C=CC=C(Br)/C1=C/C)c1cccc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one?
The InChIKey is WCKZFWXPJOYTLG-YQLNASGTSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-4-20-19(24)9-6-10-28(20)22(29)16(2)17-7-5-8-18(11-17)23(13-30-14-23)12-21-26-25-15-27(21)3/h4-11,15H,2,12-14H2,1,3H3/b20-4-.
What are the key properties of 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one?
1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one has a molecular weight of 467.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-3-bromo-2-ethylidene-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 167186441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).