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

C14H13Cl2N3O2 — CID 53385868

IUPACpropan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H13Cl2N3O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)10-3-4-11(15)12(16)7-10/h3-9H,1-2H3/b6-5-
InChIKeyPHLPUYAGBWNRBL-WAYWQWQTSA-N
MW326.18 g/mol
LogP3.67
Rot. Bonds4

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

propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385868) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385868
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Namepropan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H13Cl2N3O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)10-3-4-11(15)12(16)7-10/h3-9H,1-2H3/b6-5-
InChIKeyPHLPUYAGBWNRBL-WAYWQWQTSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385868) is propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is PHLPUYAGBWNRBL-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)10-3-4-11(15)12(16)7-10/h3-9H,1-2H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 326.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).