1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C15H12ClN5O2 — CID 58503722

IUPAC1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OCc1cnc[nH]1
InChIInChI=1S/C15H12ClN5O2/c16-12-3-1-2-11(6-12)15-19-10-21(20-15)5-4-14(22)23-8-13-7-17-9-18-13/h1-7,9-10H,8H2,(H,17,18)/b5-4-
InChIKeyUIVKPOQFKNJSFO-PLNGDYQASA-N
MW329.75 g/mol
LogP2.54
Rot. Bonds5

About 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503722) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503722
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OCc1cnc[nH]1
InChIInChI=1S/C15H12ClN5O2/c16-12-3-1-2-11(6-12)15-19-10-21(20-15)5-4-14(22)23-8-13-7-17-9-18-13/h1-7,9-10H,8H2,(H,17,18)/b5-4-
InChIKeyUIVKPOQFKNJSFO-PLNGDYQASA-N
XLogP2.54
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503722) is 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OCc1cnc[nH]1.
What is the InChIKey of 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is UIVKPOQFKNJSFO-PLNGDYQASA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-12-3-1-2-11(6-12)15-19-10-21(20-15)5-4-14(22)23-8-13-7-17-9-18-13/h1-7,9-10H,8H2,(H,17,18)/b5-4-.
What are the key properties of 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 329.75 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).