methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate

C16H12F3N5O2 — CID 155585461

IUPACmethyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C16H12F3N5O2/c1-26-14(25)13-7-4-11(8-20-13)22-15-21-9-24(23-15)12-5-2-10(3-6-12)16(17,18)19/h2-9H,1H3,(H,22,23)
InChIKeyZTSHNBKZCNHBFS-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.21
Rot. Bonds4

About methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate

methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate (PubChem CID 155585461) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate
PubChem CID155585461
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Namemethyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C16H12F3N5O2/c1-26-14(25)13-7-4-11(8-20-13)22-15-21-9-24(23-15)12-5-2-10(3-6-12)16(17,18)19/h2-9H,1H3,(H,22,23)
InChIKeyZTSHNBKZCNHBFS-UHFFFAOYSA-N
XLogP3.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate (CID 155585461) is methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cn1.
What is the InChIKey of methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate?
The InChIKey is ZTSHNBKZCNHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c1-26-14(25)13-7-4-11(8-20-13)22-15-21-9-24(23-15)12-5-2-10(3-6-12)16(17,18)19/h2-9H,1H3,(H,22,23).
What are the key properties of methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate?
methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 155585461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).