ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C14H14ClN3O3 — CID 58503896

IUPACethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-13(19)4-5-18-9-16-14(17-18)10-6-11(15)8-12(7-10)20-2/h4-9H,3H2,1-2H3/b5-4-
InChIKeyMGPYUOPBPIWUSG-PLNGDYQASA-N
MW307.74 g/mol
LogP2.64
Rot. Bonds5

About ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503896) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503896
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-13(19)4-5-18-9-16-14(17-18)10-6-11(15)8-12(7-10)20-2/h4-9H,3H2,1-2H3/b5-4-
InChIKeyMGPYUOPBPIWUSG-PLNGDYQASA-N
XLogP2.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503896) is ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.
What is the InChIKey of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is MGPYUOPBPIWUSG-PLNGDYQASA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-21-13(19)4-5-18-9-16-14(17-18)10-6-11(15)8-12(7-10)20-2/h4-9H,3H2,1-2H3/b5-4-.
What are the key properties of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 307.74 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).