6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine

C9H10F3N6O+ — CID 178103652

IUPAC6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine
SMILESCn1cc(COc2cc(C(F)(F)F)nc(N)[nH+]2)nn1
InChIInChI=1S/C9H9F3N6O/c1-18-3-5(16-17-18)4-19-7-2-6(9(10,11)12)14-8(13)15-7/h2-3H,4H2,1H3,(H2,13,14,15)/p+1
InChIKeyVPBBNJHJFURHAV-UHFFFAOYSA-O
MW275.21 g/mol
LogP0.20
Rot. Bonds3

About 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine

6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine (PubChem CID 178103652) has the molecular formula C9H10F3N6O+ and a molecular weight of 275.21 g/mol. Its IUPAC name is 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine
PubChem CID178103652
Molecular FormulaC9H10F3N6O+
Molecular Weight275.21 g/mol
Exact Mass275.09
IUPAC Name6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine
SMILESCn1cc(COc2cc(C(F)(F)F)nc(N)[nH+]2)nn1
InChIInChI=1S/C9H9F3N6O/c1-18-3-5(16-17-18)4-19-7-2-6(9(10,11)12)14-8(13)15-7/h2-3H,4H2,1H3,(H2,13,14,15)/p+1
InChIKeyVPBBNJHJFURHAV-UHFFFAOYSA-O
XLogP0.20
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine?
The IUPAC name of 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine (CID 178103652) is 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine.
What is the SMILES notation for 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine?
The canonical SMILES for 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine is Cn1cc(COc2cc(C(F)(F)F)nc(N)[nH+]2)nn1.
What is the InChIKey of 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine?
The InChIKey is VPBBNJHJFURHAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F3N6O/c1-18-3-5(16-17-18)4-19-7-2-6(9(10,11)12)14-8(13)15-7/h2-3H,4H2,1H3,(H2,13,14,15)/p+1.
What are the key properties of 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine?
6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine has a molecular weight of 275.21 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyltriazol-4-yl)methoxy]-4-(trifluoromethyl)pyrimidin-1-ium-2-amine is sourced from PubChem (CID 178103652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).