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

C13H12ClN3O3 — CID 58503806

IUPACmethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-19-11-6-9(5-10(14)7-11)13-15-8-17(16-13)4-3-12(18)20-2/h3-8H,1-2H3/b4-3-
InChIKeyCVEBPYHHYUVREW-ARJAWSKDSA-N
MW293.71 g/mol
LogP2.25
Rot. Bonds4

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

methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503806) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503806
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Namemethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-19-11-6-9(5-10(14)7-11)13-15-8-17(16-13)4-3-12(18)20-2/h3-8H,1-2H3/b4-3-
InChIKeyCVEBPYHHYUVREW-ARJAWSKDSA-N
XLogP2.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 77417500
2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 88859629
piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 123656046
propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385969
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997022
methyl 3-(3,5-dichlorophenyl)-5-methoxybenzoate
CID 75488427
cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)
CID 157485357
5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-oxazole
CID 121257253
propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 77435838
methyl 3-(6,8-dimethoxy-4-oxoquinazolin-3-yl)prop-2-enoate
CID 54567435
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503806) is methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is COC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.
What is the InChIKey of methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is CVEBPYHHYUVREW-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-19-11-6-9(5-10(14)7-11)13-15-8-17(16-13)4-3-12(18)20-2/h3-8H,1-2H3/b4-3-.
What are the key properties of methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 293.71 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).