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

C18H20N4O3 — CID 53386136

IUPACpropan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C#N)cc(OC(C)C)c2)n1
InChIInChI=1S/C18H20N4O3/c1-12(2)24-16-8-14(10-19)7-15(9-16)18-20-11-22(21-18)6-5-17(23)25-13(3)4/h5-9,11-13H,1-4H3/b6-5-
InChIKeyPVJQRXHUJMIJHV-WAYWQWQTSA-N
MW340.38 g/mol
LogP3.03
Rot. Bonds6

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

propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386136) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386136
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namepropan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C#N)cc(OC(C)C)c2)n1
InChIInChI=1S/C18H20N4O3/c1-12(2)24-16-8-14(10-19)7-15(9-16)18-20-11-22(21-18)6-5-17(23)25-13(3)4/h5-9,11-13H,1-4H3/b6-5-
InChIKeyPVJQRXHUJMIJHV-WAYWQWQTSA-N
XLogP3.03
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386136) is propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(C#N)cc(OC(C)C)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is PVJQRXHUJMIJHV-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(2)24-16-8-14(10-19)7-15(9-16)18-20-11-22(21-18)6-5-17(23)25-13(3)4/h5-9,11-13H,1-4H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).