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

C15H17ClN4O2 — CID 53385921

IUPACpropan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCNc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C15H17ClN4O2/c1-10(2)22-14(21)4-5-20-9-18-15(19-20)11-6-12(16)8-13(7-11)17-3/h4-10,17H,1-3H3/b5-4-
InChIKeySYDFICJDDKOGPO-PLNGDYQASA-N
MW320.78 g/mol
LogP3.06
Rot. Bonds5

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

propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385921) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385921
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCNc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C15H17ClN4O2/c1-10(2)22-14(21)4-5-20-9-18-15(19-20)11-6-12(16)8-13(7-11)17-3/h4-10,17H,1-3H3/b5-4-
InChIKeySYDFICJDDKOGPO-PLNGDYQASA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385921) is propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)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-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CNc1cc(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-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SYDFICJDDKOGPO-PLNGDYQASA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-10(2)22-14(21)4-5-20-9-18-15(19-20)11-6-12(16)8-13(7-11)17-3/h4-10,17H,1-3H3/b5-4-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 320.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).