methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid

C12H8Cl2F3N3O5 — CID 155415435

IUPACmethyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1[nH]nnc1Oc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H7Cl2N3O3.C2HF3O2/c1-17-10(16)8-9(14-15-13-8)18-5-2-3-6(11)7(12)4-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,13,14,15);(H,6,7)
InChIKeyIUJRBMBWZDRAHT-UHFFFAOYSA-N
MW402.11 g/mol
LogP3.32
Rot. Bonds3

About methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155415435) has the molecular formula C12H8Cl2F3N3O5 and a molecular weight of 402.11 g/mol. Its IUPAC name is methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155415435
Molecular FormulaC12H8Cl2F3N3O5
Molecular Weight402.11 g/mol
Exact Mass400.98
IUPAC Namemethyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1[nH]nnc1Oc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H7Cl2N3O3.C2HF3O2/c1-17-10(16)8-9(14-15-13-8)18-5-2-3-6(11)7(12)4-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,13,14,15);(H,6,7)
InChIKeyIUJRBMBWZDRAHT-UHFFFAOYSA-N
XLogP3.32
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 155415435) is methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1[nH]nnc1Oc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IUJRBMBWZDRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3.C2HF3O2/c1-17-10(16)8-9(14-15-13-8)18-5-2-3-6(11)7(12)4-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,13,14,15);(H,6,7).
What are the key properties of methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 402.11 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155415435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).