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

C14H13Cl2N3O2 — CID 58503719

IUPACpropan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(2)21-13(20)4-3-12-17-14(19-18-12)9-5-10(15)7-11(16)6-9/h3-8H,1-2H3,(H,17,18,19)/b4-3-
InChIKeyFAZSUPIIPMUNBZ-ARJAWSKDSA-N
MW326.18 g/mol
LogP3.74
Rot. Bonds4

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

propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (PubChem CID 58503719) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
PubChem CID58503719
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Namepropan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(2)21-13(20)4-3-12-17-14(19-18-12)9-5-10(15)7-11(16)6-9/h3-8H,1-2H3,(H,17,18,19)/b4-3-
InChIKeyFAZSUPIIPMUNBZ-ARJAWSKDSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-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

ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
propan-2-yl (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503692
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503803
propan-2-yl (E)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 66997126
propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 66997128
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 89756236
ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 155789649
ethyl 3-(5-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381461
ethyl 3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 81262068
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (CID 58503719) is propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is CC(C)OC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The InChIKey is FAZSUPIIPMUNBZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-8(2)21-13(20)4-3-12-17-14(19-18-12)9-5-10(15)7-11(16)6-9/h3-8H,1-2H3,(H,17,18,19)/b4-3-.
What are the key properties of propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate has a molecular weight of 326.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 58503719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).