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

C16H17ClN4O2 — CID 58503859

IUPACpyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OCC1CCCN1
InChIInChI=1S/C16H17ClN4O2/c17-13-4-1-3-12(9-13)16-19-11-21(20-16)8-6-15(22)23-10-14-5-2-7-18-14/h1,3-4,6,8-9,11,14,18H,2,5,7,10H2/b8-6-
InChIKeyOIQDJOKBTBWUSD-VURMDHGXSA-N
MW332.79 g/mol
LogP2.36
Rot. Bonds5

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

pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503859) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503859
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Namepyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OCC1CCCN1
InChIInChI=1S/C16H17ClN4O2/c17-13-4-1-3-12(9-13)16-19-11-21(20-16)8-6-15(22)23-10-14-5-2-7-18-14/h1,3-4,6,8-9,11,14,18H,2,5,7,10H2/b8-6-
InChIKeyOIQDJOKBTBWUSD-VURMDHGXSA-N
XLogP2.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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 pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503859) is pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for pyrrolidin-2-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)OCC1CCCN1.
What is the InChIKey of pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is OIQDJOKBTBWUSD-VURMDHGXSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-13-4-1-3-12(9-13)16-19-11-21(20-16)8-6-15(22)23-10-14-5-2-7-18-14/h1,3-4,6,8-9,11,14,18H,2,5,7,10H2/b8-6-.
What are the key properties of pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
pyrrolidin-2-ylmethyl (Z)-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, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).