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

C17H20ClN3O4 — CID 53386230

IUPACpropan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOCCOc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C17H20ClN3O4/c1-12(2)25-16(22)4-5-21-11-19-17(20-21)13-8-14(18)10-15(9-13)24-7-6-23-3/h4-5,8-12H,6-7H2,1-3H3/b5-4-
InChIKeyLWSIWBKRYSUFNC-PLNGDYQASA-N
MW365.82 g/mol
LogP3.05
Rot. Bonds8

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

propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386230) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386230
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOCCOc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C17H20ClN3O4/c1-12(2)25-16(22)4-5-21-11-19-17(20-21)13-8-14(18)10-15(9-13)24-7-6-23-3/h4-5,8-12H,6-7H2,1-3H3/b5-4-
InChIKeyLWSIWBKRYSUFNC-PLNGDYQASA-N
XLogP3.05
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386230) is propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is COCCOc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is LWSIWBKRYSUFNC-PLNGDYQASA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-12(2)25-16(22)4-5-21-11-19-17(20-21)13-8-14(18)10-15(9-13)24-7-6-23-3/h4-5,8-12H,6-7H2,1-3H3/b5-4-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 365.82 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).