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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Related Compounds

propan-2-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53495165
propan-2-yl (E)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386132
(E)-isopropyl 3-(3-(1-((Z)-3-isopropoxy-3-oxoprop-1-enyl)-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenoxy)acrylate
CID 53386233
propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503850
Isopropyl 2-((3-(3-methoxy-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)acrylate
CID 86294538
Propan-2-Yl 3-{3-[3-Methoxy-5-(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}propanoate
CID 137349632
propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385916
propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385971
propan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386130
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386134
(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile
CID 53386182

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).