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

C15H14ClF3N3O3+ — CID 76806709

IUPACpropan-2-yl 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
InChIKeyHWVQEPCTSFAUCT-UHFFFAOYSA-O
MW376.74 g/mol
LogP3.34
Rot. Bonds5

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

propan-2-yl 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (PubChem CID 76806709) has the molecular formula C15H14ClF3N3O3+ and a molecular weight of 376.74 g/mol. Its IUPAC name is propan-2-yl 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 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
PubChem CID76806709
Molecular FormulaC15H14ClF3N3O3+
Molecular Weight376.74 g/mol
Exact Mass376.07
IUPAC Namepropan-2-yl 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
InChIKeyHWVQEPCTSFAUCT-UHFFFAOYSA-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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Related Compounds

propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
CID 123322072
5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
CID 158667314
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
CID 123154416
3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
CID 123237456
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
CID 91731963
2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
CID 150638011
2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597541
2-(3,5-dichlorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090481
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
2-[3,5-bis(trifluoromethoxy)phenyl]-1H-imidazole
CID 87924536

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (CID 76806709) is propan-2-yl 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 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 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 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The InChIKey is HWVQEPCTSFAUCT-UHFFFAOYSA-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.
What are the key properties of propan-2-yl 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
propan-2-yl 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 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 76806709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).