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

C16H16ClN3O3 — CID 53386179

IUPACoxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCOCC1
InChIInChI=1S/C16H16ClN3O3/c17-13-3-1-2-12(10-13)16-18-11-20(19-16)7-4-15(21)23-14-5-8-22-9-6-14/h1-4,7,10-11,14H,5-6,8-9H2/b7-4-
InChIKeyJNBWOHPBRUBVOQ-DAXSKMNVSA-N
MW333.78 g/mol
LogP2.79
Rot. Bonds4

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

oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386179) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameoxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386179
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameoxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCOCC1
InChIInChI=1S/C16H16ClN3O3/c17-13-3-1-2-12(10-13)16-18-11-20(19-16)7-4-15(21)23-14-5-8-22-9-6-14/h1-4,7,10-11,14H,5-6,8-9H2/b7-4-
InChIKeyJNBWOHPBRUBVOQ-DAXSKMNVSA-N
XLogP2.79
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385919
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503859
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385868
oxolan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385869
cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385870

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386179) is oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCOCC1.
What is the InChIKey of oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is JNBWOHPBRUBVOQ-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-13-3-1-2-12(10-13)16-18-11-20(19-16)7-4-15(21)23-14-5-8-22-9-6-14/h1-4,7,10-11,14H,5-6,8-9H2/b7-4-.
What are the key properties of oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 333.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).