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

C16H15F3N6O2 — CID 139465773

IUPAC2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,6-26)16(17,18)19)4-11(9)12-5-22-13(20)14(24-12)25-8-21-7-23-25/h2-5,7-8,26-27H,6H2,1H3,(H2,20,22)
InChIKeyYIXNUBVSQFYAOW-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.36
Rot. Bonds4

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

2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465773) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465773
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,6-26)16(17,18)19)4-11(9)12-5-22-13(20)14(24-12)25-8-21-7-23-25/h2-5,7-8,26-27H,6H2,1H3,(H2,20,22)
InChIKeyYIXNUBVSQFYAOW-UHFFFAOYSA-N
XLogP1.36
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
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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Related Compounds

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[4-[3-[3-(Hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-6-yl]phenyl] methanol
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[5-[6-[4-(1-Aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
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1-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol
CID 71187115
[4-(4-Amino-7-propylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methanol
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[4-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
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4-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
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[4-(4-Amino-7-propylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
CID 71487031
[4-Amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol
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1-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 90389162
4-[4-Amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 90389165

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465773) is 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2cncn2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is YIXNUBVSQFYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,6-26)16(17,18)19)4-11(9)12-5-22-13(20)14(24-12)25-8-21-7-23-25/h2-5,7-8,26-27H,6H2,1H3,(H2,20,22).
What are the key properties of 2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 380.33 g/mol, XLogP of 1.36, 4 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-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).