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

C20H18ClN3O3 — CID 53385920

IUPACpropan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H18ClN3O3/c1-14(2)26-19(25)11-12-24-13-22-20(23-24)15-3-7-17(8-4-15)27-18-9-5-16(21)6-10-18/h3-14H,1-2H3/b12-11-
InChIKeyHKHMAKJCLQJSQN-QXMHVHEDSA-N
MW383.84 g/mol
LogP4.81
Rot. Bonds6

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

propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385920) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385920
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namepropan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H18ClN3O3/c1-14(2)26-19(25)11-12-24-13-22-20(23-24)15-3-7-17(8-4-15)27-18-9-5-16(21)6-10-18/h3-14H,1-2H3/b12-11-
InChIKeyHKHMAKJCLQJSQN-QXMHVHEDSA-N
XLogP4.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385920) is propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is HKHMAKJCLQJSQN-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-14(2)26-19(25)11-12-24-13-22-20(23-24)15-3-7-17(8-4-15)27-18-9-5-16(21)6-10-18/h3-14H,1-2H3/b12-11-.
What are the key properties of propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 383.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).