2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride

C12H7Cl2N3O2 — CID 89406046

IUPAC2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C(=C=O)C(=O)Cl
InChIInChI=1S/C12H7Cl2N3O2/c1-17-12(9(6-18)10(14)19)15-11(16-17)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyNOIPDTNDUAERAM-UHFFFAOYSA-N
MW296.11 g/mol
LogP2.12
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride

2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride (PubChem CID 89406046) has the molecular formula C12H7Cl2N3O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride
PubChem CID89406046
Molecular FormulaC12H7Cl2N3O2
Molecular Weight296.11 g/mol
Exact Mass294.99
IUPAC Name2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C(=C=O)C(=O)Cl
InChIInChI=1S/C12H7Cl2N3O2/c1-17-12(9(6-18)10(14)19)15-11(16-17)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyNOIPDTNDUAERAM-UHFFFAOYSA-N
XLogP2.12
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride (CID 89406046) is 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride is Cn1nc(-c2ccc(Cl)cc2)nc1C(=C=O)C(=O)Cl.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride?
The InChIKey is NOIPDTNDUAERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O2/c1-17-12(9(6-18)10(14)19)15-11(16-17)7-2-4-8(13)5-3-7/h2-5H,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride?
2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride has a molecular weight of 296.11 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride is sourced from PubChem (CID 89406046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).