2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid

C10H9F3N6O2 — CID 115457859

IUPAC2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2nccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H9F3N6O2/c11-10(12,13)7-1-2-14-9(16-7)15-3-6-4-19(18-17-6)5-8(20)21/h1-2,4H,3,5H2,(H,20,21)(H,14,15,16)
InChIKeyOHRAHFZBARYMOC-UHFFFAOYSA-N
MW302.22 g/mol
LogP0.78
Rot. Bonds5

About 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457859) has the molecular formula C10H9F3N6O2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457859
Molecular FormulaC10H9F3N6O2
Molecular Weight302.22 g/mol
Exact Mass302.07
IUPAC Name2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2nccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H9F3N6O2/c11-10(12,13)7-1-2-14-9(16-7)15-3-6-4-19(18-17-6)5-8(20)21/h1-2,4H,3,5H2,(H,20,21)(H,14,15,16)
InChIKeyOHRAHFZBARYMOC-UHFFFAOYSA-N
XLogP0.78
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid (CID 115457859) is 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2nccc(C(F)(F)F)n2)nn1.
What is the InChIKey of 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is OHRAHFZBARYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O2/c11-10(12,13)7-1-2-14-9(16-7)15-3-6-4-19(18-17-6)5-8(20)21/h1-2,4H,3,5H2,(H,20,21)(H,14,15,16).
What are the key properties of 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 302.22 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).