piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C16H17ClN4O2 — CID 123656046

IUPACpiperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)OC1CCNCC1
InChIInChI=1S/C16H17ClN4O2/c17-13-3-1-2-12(10-13)16-19-11-21(20-16)9-6-15(22)23-14-4-7-18-8-5-14/h1-3,6,9-11,14,18H,4-5,7-8H2
InChIKeyYMKIWVIXLFNJBE-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.36
Rot. Bonds4

About piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 123656046) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepiperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID123656046
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Namepiperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)OC1CCNCC1
InChIInChI=1S/C16H17ClN4O2/c17-13-3-1-2-12(10-13)16-19-11-21(20-16)9-6-15(22)23-14-4-7-18-8-5-14/h1-3,6,9-11,14,18H,4-5,7-8H2
InChIKeyYMKIWVIXLFNJBE-UHFFFAOYSA-N
XLogP2.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.36
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 piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 123656046) is piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)OC1CCNCC1.
What is the InChIKey of piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is YMKIWVIXLFNJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-13-3-1-2-12(10-13)16-19-11-21(20-16)9-6-15(22)23-14-4-7-18-8-5-14/h1-3,6,9-11,14,18H,4-5,7-8H2.
What are the key properties of piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 332.79 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 123656046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).