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

C15H16ClN3O3 — CID 53385969

IUPACpropan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(Cl)cc1-c1ncn(/C=C\C(=O)OC(C)C)n1
InChIInChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)12-8-11(16)4-5-13(12)21-3/h4-10H,1-3H3/b7-6-
InChIKeyHYKNHMIQAZJSPB-SREVYHEPSA-N
MW321.76 g/mol
LogP3.03
Rot. Bonds5

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

propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385969) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385969
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namepropan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(Cl)cc1-c1ncn(/C=C\C(=O)OC(C)C)n1
InChIInChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)12-8-11(16)4-5-13(12)21-3/h4-10H,1-3H3/b7-6-
InChIKeyHYKNHMIQAZJSPB-SREVYHEPSA-N
XLogP3.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.03
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

propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996161
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate
CID 91701225
2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 88859629
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
(5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 112694008
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385969) is propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is COc1ccc(Cl)cc1-c1ncn(/C=C\C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is HYKNHMIQAZJSPB-SREVYHEPSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)12-8-11(16)4-5-13(12)21-3/h4-10H,1-3H3/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 321.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).