2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol

C16H15F3N6O2 — CID 175541660

IUPAC2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(C(O)F)C(F)F)cc1-c1cnc(N)c(-n2nccn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-8-2-3-9(16(27,14(17)18)15(19)26)6-10(8)11-7-21-12(20)13(24-11)25-22-4-5-23-25/h2-7,14-15,26-27H,1H3,(H2,20,21)
InChIKeyDBHNUXLYVYBVLW-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.36
Rot. Bonds5

About 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol

2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol (PubChem CID 175541660) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
PubChem CID175541660
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(C(O)F)C(F)F)cc1-c1cnc(N)c(-n2nccn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-8-2-3-9(16(27,14(17)18)15(19)26)6-10(8)11-7-21-12(20)13(24-11)25-22-4-5-23-25/h2-7,14-15,26-27H,1H3,(H2,20,21)
InChIKeyDBHNUXLYVYBVLW-UHFFFAOYSA-N
XLogP1.36
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol (CID 175541660) is 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(C(O)F)C(F)F)cc1-c1cnc(N)c(-n2nccn2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?
The InChIKey is DBHNUXLYVYBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-8-2-3-9(16(27,14(17)18)15(19)26)6-10(8)11-7-21-12(20)13(24-11)25-22-4-5-23-25/h2-7,14-15,26-27H,1H3,(H2,20,21).
What are the key properties of 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol has a molecular weight of 380.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 175541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).