propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

C15H14ClF3N3O3+ — CID 58503880

IUPACpropan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\[n+]1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H13ClF3N3O3/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19/h3-9H,1-2H3/p+1/b4-3-
InChIKeyHWVQEPCTSFAUCT-ARJAWSKDSA-O
MW376.74 g/mol
LogP3.34
Rot. Bonds5

About propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (PubChem CID 58503880) has the molecular formula C15H14ClF3N3O3+ and a molecular weight of 376.74 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
PubChem CID58503880
Molecular FormulaC15H14ClF3N3O3+
Molecular Weight376.74 g/mol
Exact Mass376.07
IUPAC Namepropan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\[n+]1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H13ClF3N3O3/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19/h3-9H,1-2H3/p+1/b4-3-
InChIKeyHWVQEPCTSFAUCT-ARJAWSKDSA-O
XLogP3.34
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (CID 58503880) is propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is CC(C)OC(=O)/C=C\[n+]1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)[nH]1.
What is the InChIKey of propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The InChIKey is HWVQEPCTSFAUCT-ARJAWSKDSA-O. The full InChI is InChI=1S/C15H13ClF3N3O3/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19/h3-9H,1-2H3/p+1/b4-3-.
What are the key properties of propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate has a molecular weight of 376.74 g/mol, XLogP of 3.34, 5 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-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 58503880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).