methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate

C13H10F6N4O2 — CID 86606538

IUPACmethyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H10F6N4O2/c1-25-11(24)9-10(20)23(22-21-9)5-6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-4H,5,20H2,1H3
InChIKeyGACIGWCMNPFAJQ-UHFFFAOYSA-N
MW368.24 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate

methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate (PubChem CID 86606538) has the molecular formula C13H10F6N4O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate
PubChem CID86606538
Molecular FormulaC13H10F6N4O2
Molecular Weight368.24 g/mol
Exact Mass368.07
IUPAC Namemethyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H10F6N4O2/c1-25-11(24)9-10(20)23(22-21-9)5-6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-4H,5,20H2,1H3
InChIKeyGACIGWCMNPFAJQ-UHFFFAOYSA-N
XLogP2.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate (CID 86606538) is methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N.
What is the InChIKey of methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate?
The InChIKey is GACIGWCMNPFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4O2/c1-25-11(24)9-10(20)23(22-21-9)5-6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-4H,5,20H2,1H3.
What are the key properties of methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate?
methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate has a molecular weight of 368.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 86606538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).