methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate

C16H13F3N6O3 — CID 17253474

IUPACmethyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H13F3N6O3/c1-27-9-5-3-4-8(6-9)10-7-11(16(17,18)19)22-15(21-10)25-14(20)23-12(24-25)13(26)28-2/h3-7H,1-2H3,(H2,20,23,24)
InChIKeyKOIPFJKWUJHQAG-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.12
Rot. Bonds4

About methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate

methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 17253474) has the molecular formula C16H13F3N6O3 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID17253474
Molecular FormulaC16H13F3N6O3
Molecular Weight394.31 g/mol
Exact Mass394.10
IUPAC Namemethyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H13F3N6O3/c1-27-9-5-3-4-8(6-9)10-7-11(16(17,18)19)22-15(21-10)25-14(20)23-12(24-25)13(26)28-2/h3-7H,1-2H3,(H2,20,23,24)
InChIKeyKOIPFJKWUJHQAG-UHFFFAOYSA-N
XLogP2.12
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 15998096
4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 17025036
4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15994767
4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 17253473
2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025723
4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 75530198
2-[4-(3-methoxyphenyl)-6-methylpyrimidin-2-yl]-5-methylpyrazol-3-amine
CID 82192539
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
2-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 19582773
N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987740
4-(4-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586231
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate (CID 17253474) is methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(N)n(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is KOIPFJKWUJHQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O3/c1-27-9-5-3-4-8(6-9)10-7-11(16(17,18)19)22-15(21-10)25-14(20)23-12(24-25)13(26)28-2/h3-7H,1-2H3,(H2,20,23,24).
What are the key properties of methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 17253474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).