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

C14H14ClN3O2 — CID 58503803

IUPACpropan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H14ClN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18)/b7-6-
InChIKeyGKKSBEWRCXTEII-SREVYHEPSA-N
MW291.74 g/mol
LogP3.09
Rot. Bonds4

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

propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (PubChem CID 58503803) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
PubChem CID58503803
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Namepropan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H14ClN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18)/b7-6-
InChIKeyGKKSBEWRCXTEII-SREVYHEPSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (CID 58503803) is propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is CC(C)OC(=O)/C=C\c1nc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The InChIKey is GKKSBEWRCXTEII-SREVYHEPSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18)/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate has a molecular weight of 291.74 g/mol, XLogP of 3.09, 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-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 58503803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).