2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one

C17H19ClN4OSi — CID 175952460

IUPAC2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one
SMILESCc1c(-c2cc(Cl)ccc2-n2cc([Si](C)(C)C)nn2)[nH]ccc1=O
InChIInChI=1S/C17H19ClN4OSi/c1-11-15(23)7-8-19-17(11)13-9-12(18)5-6-14(13)22-10-16(20-21-22)24(2,3)4/h5-10H,1-4H3,(H,19,23)
InChIKeyHCUIDTRKVZQBFI-UHFFFAOYSA-N
MW358.91 g/mol
LogP3.13
Rot. Bonds3

About 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one

2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one (PubChem CID 175952460) has the molecular formula C17H19ClN4OSi and a molecular weight of 358.91 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one
PubChem CID175952460
Molecular FormulaC17H19ClN4OSi
Molecular Weight358.91 g/mol
Exact Mass358.10
IUPAC Name2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one
SMILESCc1c(-c2cc(Cl)ccc2-n2cc([Si](C)(C)C)nn2)[nH]ccc1=O
InChIInChI=1S/C17H19ClN4OSi/c1-11-15(23)7-8-19-17(11)13-9-12(18)5-6-14(13)22-10-16(20-21-22)24(2,3)4/h5-10H,1-4H3,(H,19,23)
InChIKeyHCUIDTRKVZQBFI-UHFFFAOYSA-N
XLogP3.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one?
The IUPAC name of 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one (CID 175952460) is 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one is Cc1c(-c2cc(Cl)ccc2-n2cc([Si](C)(C)C)nn2)[nH]ccc1=O.
What is the InChIKey of 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one?
The InChIKey is HCUIDTRKVZQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OSi/c1-11-15(23)7-8-19-17(11)13-9-12(18)5-6-14(13)22-10-16(20-21-22)24(2,3)4/h5-10H,1-4H3,(H,19,23).
What are the key properties of 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one?
2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one has a molecular weight of 358.91 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one is sourced from PubChem (CID 175952460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).